CID 3033983

Cetotiamine hydrochloride

Structural Information

Molecular Formula
C18H26N4O6S
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

compound 2d structure
1
Annotation Hits

10
References

836
Patents

426.15732 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.16460 198.6
[M+Na]+ 449.14654 203.4
[M+NH4]+ 444.19114 199.8
[M+K]+ 465.12048 200.2
[M-H]- 425.15004 195.8
[M+Na-2H]- 447.13199 198.2
[M]+ 426.15677 198.1
[M]- 426.15787 198.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe