CID 3080692

Phospho-adp ribose

Structural Information

Molecular Formula
C15H24N5O17P3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](C(O4)O)O)O)N
InChI
InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(9(22)6(34-14)2-33-40(30,31)37-38(25,26)27)36-39(28,29)32-1-5-8(21)10(23)15(24)35-5/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1
InChIKey
FZPAWXODDIKLFB-TYASJMOZSA-N
Compound name
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

1
Patents

639.038 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.04528 219.7
[M+Na]+ 662.02722 223.3
[M-H]- 638.03072 215.8
[M+NH4]+ 657.07182 219.4
[M+K]+ 678.00116 225.4
[M+H-H2O]+ 622.03526 207.6
[M+HCOO]- 684.03620 221.5
[M+CH3COO]- 698.05185 225.8
[M+Na-2H]- 660.01267 211.7
[M]+ 639.03745 207.4
[M]- 639.03855 207.4
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