CID 2320

Benfotiamine

Structural Information

Molecular Formula
C19H23N4O6PS
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)
InChIKey
BTNNPSLJPBRMLZ-UHFFFAOYSA-N
Compound name
S-[2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

249
References

4788
Patents

466.1076 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.11488 201.8
[M+Na]+ 489.09682 207.3
[M+NH4]+ 484.14142 202.7
[M+K]+ 505.07076 205.0
[M-H]- 465.10032 200.2
[M+Na-2H]- 487.08227 204.0
[M]+ 466.10705 201.7
[M]- 466.10815 201.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe