CID 129626630

Pctmn-adenylate(3-)

Structural Information

Molecular Formula
C22H27N6O16P2S
SMILES
C1=C(C=[N+](C=C1C(=O)S)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O
InChI
InChI=1S/C22H26N6O16P2S/c23-17-12-18(25-6-24-17)28(7-26-12)20-16(32)14(30)11(43-20)5-41-46(38,39)44-21(33)8-1-9(22(34)47)3-27(2-8)19-15(31)13(29)10(42-19)4-40-45(35,36)37/h1-3,6-7,10-11,13-16,19-20,29-32H,4-5H2,(H5-,23,24,25,34,35,36,37,38,39,47)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
InChIKey
BXFOCKPGPXKYAL-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-carbothioic S-acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

725.06793 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.07521 234.7
[M+Na]+ 748.05715 242.9
[M-H]- 724.06065 231.2
[M+NH4]+ 743.10175 237.4
[M+K]+ 764.03109 240.3
[M+H-H2O]+ 708.06519 223.3
[M+HCOO]- 770.06613 239.0
[M+CH3COO]- 784.08178 242.7
[M+Na-2H]- 746.04260 232.4
[M]+ 725.06738 252.5
[M]- 725.06848 252.5
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.