CID 11331559

Thiamine disulfide phosphate

Structural Information

Molecular Formula
C24H36N8O10P2S2
SMILES
CC1=NC=C(C(=N1)N)CN(/C(=C(\SS/C(=C(\N(C=O)CC2=CN=C(N=C2N)C)/C)/CCOP(=O)(O)O)/CCOP(=O)(O)O)/C)C=O
InChI
InChI=1S/C24H36N8O10P2S2/c1-15(31(13-33)11-19-9-27-17(3)29-23(19)25)21(5-7-41-43(35,36)37)45-46-22(6-8-42-44(38,39)40)16(2)32(14-34)12-20-10-28-18(4)30-24(20)26/h9-10,13-14H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)(H2,35,36,37)(H2,38,39,40)/b21-15-,22-16-
InChIKey
HKQKYZRQBYBWSZ-BMJUYKDLSA-N
Compound name
[(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl]disulfanyl]pent-3-enyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

300
Patents

722.1471 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.15438 246.5
[M+Na]+ 745.13632 254.0
[M+NH4]+ 740.18092 250.8
[M+K]+ 761.11026 246.9
[M-H]- 721.13982 244.3
[M+Na-2H]- 743.12177 262.3
[M]+ 722.14655 249.0
[M]- 722.14765 249.0
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

patents stripe