Benfotiamine (C19H23N4O6PS)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCOP(=O)(O)O)\SC(=O)C2=CC=CC=C2)/C

InChI

InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13-

InChIKey

BTNNPSLJPBRMLZ-LGMDPLHJSA-N

Compound name

S-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate

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]+	467.114876	203.0
[M+Na]+	489.096818	204.6
[M-H]-	465.100324	203.4
[M+NH4]+	484.141423	206.8
[M+K]+	505.070758	202.1
[M+H-H2O]+	449.104860	190.8
[M+HCOO]-	511.105801	219.4
[M+CH3COO]-	525.121451	234.6
[M+Na-2H]-	487.082266	199.5
[M]+	466.10705142	206.2
[M]-	466.10814858	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.114876

203.0

[M+Na]+

489.096818

204.6

[M-H]-

465.100324

203.4

[M+NH4]+

484.141423

206.8

[M+K]+

505.070758

202.1

[M+H-H2O]+

449.104860

190.8

[M+HCOO]-

511.105801

219.4

[M+CH3COO]-

525.121451

234.6

[M+Na-2H]-

487.082266

199.5

[M]+

466.10705142

206.2

[M]-

466.10814858

206.2

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

Benfotiamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe