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

857
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 200.0
[M+Na]+ 449.14654 202.9
[M-H]- 425.15004 201.0
[M+NH4]+ 444.19114 207.2
[M+K]+ 465.12048 201.7
[M+H-H2O]+ 409.15458 190.3
[M+HCOO]- 471.15552 213.6
[M+CH3COO]- 485.17117 231.7
[M+Na-2H]- 447.13199 195.7
[M]+ 426.15677 208.5
[M]- 426.15787 208.5
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