Cetotiamine (C18H26N4O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)OCC/C(=C(\C)/N(CC1=CN=C(N=C1N)C)C=O)/SC(=O)OCC

InChI

InChI=1S/C18H26N4O6S/c1-5-26-17(24)28-8-7-15(29-18(25)27-6-2)12(3)22(11-23)10-14-9-20-13(4)21-16(14)19/h9,11H,5-8,10H2,1-4H3,(H2,19,20,21)/b15-12-

InChIKey

YBROOZNJUDHTGE-QINSGFPZSA-N

Compound name

ethyl [(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-ethoxycarbonyloxypent-2-en-3-yl]sulfanylformate

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]+	427.164596	200.0
[M+Na]+	449.146538	202.9
[M-H]-	425.150044	201.0
[M+NH4]+	444.191143	207.2
[M+K]+	465.120478	201.7
[M+H-H2O]+	409.154580	190.3
[M+HCOO]-	471.155521	213.6
[M+CH3COO]-	485.171171	231.7
[M+Na-2H]-	447.131986	195.7
[M]+	426.15677142	208.5
[M]-	426.15786858	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.164596

200.0

[M+Na]+

449.146538

202.9

[M-H]-

425.150044

201.0

[M+NH4]+

444.191143

207.2

[M+K]+

465.120478

201.7

[M+H-H2O]+

409.154580

190.3

[M+HCOO]-

471.155521

213.6

[M+CH3COO]-

485.171171

231.7

[M+Na-2H]-

447.131986

195.7

[M]+

426.15677142

208.5

[M]-

426.15786858

208.5

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

Cetotiamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe