CID 129626628

5-carboxy-1-(5-o-phospho-beta-d-ribofuranosyl)pyridin-1-ium-3-carbonyl adenylate

Structural Information

Molecular Formula
C22H27N6O17P2
SMILES
C1=C(C=[N+](C=C1C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)C(=O)O
InChI
InChI=1S/C22H26N6O17P2/c23-17-12-18(25-6-24-17)28(7-26-12)20-16(32)14(30)11(44-20)5-42-47(39,40)45-22(35)9-1-8(21(33)34)2-27(3-9)19-15(31)13(29)10(43-19)4-41-46(36,37)38/h1-3,6-7,10-11,13-16,19-20,29-32H,4-5H2,(H5-,23,24,25,33,34,36,37,38,39,40)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
InChIKey
XFGNNUKNRVMPRK-HISDBWNOSA-O
Compound name
5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxycarbonyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

709.0908 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.09808 229.7
[M+Na]+ 732.08002 235.3
[M-H]- 708.08352 225.4
[M+NH4]+ 727.12462 231.2
[M+K]+ 748.05396 234.7
[M+H-H2O]+ 692.08806 217.4
[M+HCOO]- 754.08900 232.9
[M+CH3COO]- 768.10465 236.8
[M+Na-2H]- 730.06547 227.2
[M]+ 709.09025 241.8
[M]- 709.09135 241.8
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.