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

literature stripe

Patent stripe

patents stripe