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 235.1
[M+Na]+ 715.09975 243.0
[M+NH4]+ 710.14435 238.7
[M+K]+ 731.07369 241.8
[M-H]- 691.10325 233.7
[M+Na-2H]- 713.08520 229.6
[M]+ 692.10998 236.9
[M]- 692.11108 236.9
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.