CID 44123526

Adp ribose 1''-phosphate

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)OC[C@@H]4[C@H]([C@H](C(O4)OP(=O)(O)O)O)O)O)O)N
InChI
InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/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
CUNFRFHBHMFVPH-TYASJMOZSA-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-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

5
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.