CID 107918

Oligoadenylate

Structural Information

Molecular Formula
C30H38N15O19P3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)O)O)O)OP(=O)(O)OCC7[C@H]([C@H](C(O7)N8C=NC9=C(N=CN=C98)N)O)O)N
InChI
InChI=1S/C30H38N15O19P3/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(49)16(46)10(60-28)2-58-66(53,54)64-21-18(48)12(62-30(21)45-9-42-15-24(33)36-6-39-27(15)45)3-59-67(55,56)63-20-17(47)11(1-57-65(50,51)52)61-29(20)44-8-41-14-23(32)35-5-38-26(14)44/h4-12,16-21,28-30,46-49H,1-3H2,(H,53,54)(H,55,56)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,50,51,52)/t10?,11-,12-,16-,17-,18-,19-,20?,21-,28?,29-,30-/m1/s1
InChIKey
SIIZPVYVXNXXQG-KGXOGWRBSA-N
Compound name
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

600
References

5759
Patents

1005.16815 Da
Monoisotopic Mass

-8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1006.1754 252.0
[M+Na]+ 1028.1574 259.2
[M-H]- 1004.1609 243.1
[M+NH4]+ 1023.2020 251.9
[M+K]+ 1044.1313 260.8
[M+H-H2O]+ 988.16541 240.9
[M+HCOO]- 1050.1664 252.7
[M+CH3COO]- 1064.1820 255.4
[M+Na-2H]- 1026.1428 231.1
[M]+ 1005.1676 253.1
[M]- 1005.1687 253.1
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