PubChemLite - Fursultiamine (C17H26N4O3S2)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(\CCO)/SSCC2CCCO2)/C

InChI

InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+

InChIKey

JTLXCMOFVBXEKD-FOWTUZBSSA-N

Compound name

N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-(oxolan-2-ylmethyldisulfanyl)pent-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]+	399.15190	192.2
[M+Na]+	421.13384	195.3
[M-H]-	397.13734	195.0
[M+NH4]+	416.17844	200.8
[M+K]+	437.10778	191.2
[M+H-H2O]+	381.14188	183.9
[M+HCOO]-	443.14282	199.0
[M+CH3COO]-	457.15847	222.9
[M+Na-2H]-	419.11929	187.5
[M]+	398.14407	194.3
[M]-	398.14517	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.15190

192.2

[M+Na]+

421.13384

195.3

[M-H]-

397.13734

195.0

[M+NH4]+

416.17844

200.8

[M+K]+

437.10778

191.2

[M+H-H2O]+

381.14188

183.9

[M+HCOO]-

443.14282

199.0

[M+CH3COO]-

457.15847

222.9

[M+Na-2H]-

419.11929

187.5

[M]+

398.14407

194.3

[M]-

398.14517

194.3

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

Fursultiamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe