CID 135563744

N(2)-(adp-d-ribosyl)-guanine

Structural Information

Molecular Formula
C20H26N10O14P2
SMILES
C1=NC2=C(N1)C(=O)NC(=N2)NC3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O
InChI
InChI=1S/C20H26N10O14P2/c21-14-8-16(25-4-23-14)30(5-26-8)19-13(34)11(32)7(43-19)2-41-46(38,39)44-45(36,37)40-1-6-10(31)12(33)18(42-6)29-20-27-15-9(17(35)28-20)22-3-24-15/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,38,39)(H2,21,23,25)(H3,22,24,27,28,29,35)/t6-,7-,10-,11-,12-,13-,18?,19-/m1/s1
InChIKey
REISTPJDYOQJMJ-MCTWQFKWSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R)-3,4-dihydroxy-5-[(6-oxo-1,7-dihydropurin-2-yl)amino]oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.11053 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.11781 227.2
[M+Na]+ 715.09975 231.6
[M-H]- 691.10325 217.3
[M+NH4]+ 710.14435 226.0
[M+K]+ 731.07369 233.6
[M+H-H2O]+ 675.10779 212.7
[M+HCOO]- 737.10873 227.6
[M+CH3COO]- 751.12438 231.5
[M+Na-2H]- 713.08520 209.8
[M]+ 692.10998 225.2
[M]- 692.11108 225.2
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.