CID 16197458

Control oligonucleotide

Structural Information

Molecular Formula
C101H130N48O56P10
SMILES
CC(CNP(=O)(O)OCC1C(CC(O1)N2C=NC3=C2N=C(NC3=O)N)OP(=O)(O)OCC4C(CC(O4)N5C=NC6=C(N=CN=C65)N)OP(=O)(O)OCC7C(CC(O7)N8C=NC9=C8N=C(NC9=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)O)N
InChI
InChI=1S/C101H130N48O56P10/c1-39(102)16-129-206(157,158)177-18-51-43(12-68(190-51)146-35-125-76-88(146)132-96(109)136-92(76)151)199-210(165,166)181-21-54-45(10-66(191-54)144-33-123-74-82(107)115-29-119-86(74)144)202-213(171,172)186-26-59-49(15-71(196-59)149-38-128-79-91(149)135-99(112)139-95(79)154)205-215(175,176)182-22-55-44(9-65(192-55)143-32-122-73-81(106)114-28-118-85(73)143)201-211(167,168)180-20-53-41(7-63(189-53)140-4-2-60(103)130-100(140)155)197-208(161,162)179-19-52-42(8-64(188-52)141-5-3-61(104)131-101(141)156)198-209(163,164)184-25-58-48(14-70(195-58)148-37-127-78-90(148)134-98(111)138-94(78)153)204-214(173,174)183-23-56-46(11-67(193-56)145-34-124-75-83(108)116-30-120-87(75)145)203-212(169,170)185-24-57-47(13-69(194-57)147-36-126-77-89(147)133-97(110)137-93(77)152)200-207(159,160)178-17-50-40(150)6-62(187-50)142-31-121-72-80(105)113-27-117-84(72)142/h2-5,27-59,62-71,150H,6-26,102H2,1H3,(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H2,103,130,155)(H2,104,131,156)(H2,105,113,117)(H2,106,114,118)(H2,107,115,119)(H2,108,116,120)(H2,129,157,158)(H3,109,132,136,151)(H3,110,133,137,152)(H3,111,134,138,153)(H3,112,135,139,154)
InChIKey
HLJWKFCRIYOWOJ-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-N-(2-aminopropyl)phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

3220.6177 Da
Monoisotopic Mass

-24.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3221.6250 294.0
[M+Na]+ 3243.6069 295.8
[M-H]- 3219.6104 293.9
[M+NH4]+ 3238.6515 294.6
[M+K]+ 3259.5809 295.0
[M+H-H2O]+ 3203.6150 293.8
[M+HCOO]- 3265.6159 294.9
[M+CH3COO]- 3279.6316 295.3
[M+Na-2H]- 3241.5924 298.0
[M]+ 3220.6172 295.2
[M]- 3220.6182 295.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.