PubChemLite - Thiamine disulfide phosphate (C24H36N8O10P2S2)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	723.15438	248.3
[M+Na]+	745.13632	255.4
[M-H]-	721.13982	246.3
[M+NH4]+	740.18092	250.6
[M+K]+	761.11026	240.2
[M+H-H2O]+	705.14436	230.4
[M+HCOO]-	767.14530	251.9
[M+CH3COO]-	781.16095	283.6
[M+Na-2H]-	743.12177	262.2
[M]+	722.14655	272.9
[M]-	722.14765	272.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.15438

248.3

[M+Na]+

745.13632

255.4

[M-H]-

721.13982

246.3

[M+NH4]+

740.18092

250.6

[M+K]+

761.11026

240.2

[M+H-H2O]+

705.14436

230.4

[M+HCOO]-

767.14530

251.9

[M+CH3COO]-

781.16095

283.6

[M+Na-2H]-

743.12177

262.2

[M]+

722.14655

272.9

[M]-

722.14765

272.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Thiamine disulfide phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe