CID 129626634

Pyridinium-3,5-bisthiocarboxylate mononucleotide

Structural Information

Molecular Formula
C12H15NO9PS2
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)S
InChI
InChI=1S/C12H14NO9PS2/c14-8-7(4-21-23(18,19)20)22-10(9(8)15)13-2-5(11(16)24)1-6(3-13)12(17)25/h1-3,7-10,14-15H,4H2,(H3-,16,17,18,19,20,24,25)/p+1/t7-,8-,9-,10-/m1/s1
InChIKey
KAWCHOIDVYCQHC-ZYUZMQFOSA-O
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3,5-dicarbothioic S-acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

411.99258 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.99986 177.8
[M+Na]+ 434.98180 184.0
[M+NH4]+ 430.02640 180.4
[M+K]+ 450.95574 185.2
[M-H]- 410.98530 176.5
[M+Na-2H]- 432.96725 176.6
[M]+ 411.99203 178.7
[M]- 411.99313 178.7
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.