PubChemLite - Thiamine disulfide (C24H34N8O4S2)

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)/CCO)/CCO)/C)C=O

InChI

InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)/b21-15-,22-16-

InChIKey

GFEGEDUIIYDMOX-BMJUYKDLSA-N

Compound name

N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide

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]+	563.22168	225.5
[M+Na]+	585.20362	225.6
[M-H]-	561.20712	224.5
[M+NH4]+	580.24822	223.0
[M+K]+	601.17756	219.3
[M+H-H2O]+	545.21166	215.1
[M+HCOO]-	607.21260	228.9
[M+CH3COO]-	621.22825	262.6
[M+Na-2H]-	583.18907	220.9
[M]+	562.21385	228.4
[M]-	562.21495	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.22168

225.5

[M+Na]+

585.20362

225.6

[M-H]-

561.20712

224.5

[M+NH4]+

580.24822

223.0

[M+K]+

601.17756

219.3

[M+H-H2O]+

545.21166

215.1

[M+HCOO]-

607.21260

228.9

[M+CH3COO]-

621.22825

262.6

[M+Na-2H]-

583.18907

220.9

[M]+

562.21385

228.4

[M]-

562.21495

228.4

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

Thiamine disulfide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe