CID 3037274

Oxythiamine amyl disulfide

Structural Information

Molecular Formula
C17H27N3O3S2
SMILES
CCCCCSS/C(=C(/C)\N(CC1=CN=C(NC1=O)C)C=O)/CCO
InChI
InChI=1S/C17H27N3O3S2/c1-4-5-6-9-24-25-16(7-8-21)13(2)20(12-22)11-15-10-18-14(3)19-17(15)23/h10,12,21H,4-9,11H2,1-3H3,(H,18,19,23)/b16-13-
InChIKey
VZQKQFJEQRWLDJ-SSZFMOIBSA-N
Compound name
N-[(Z)-5-hydroxy-3-(pentyldisulfanyl)pent-2-en-2-yl]-N-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.14938 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.15666 187.5
[M+Na]+ 408.13860 191.1
[M-H]- 384.14210 185.4
[M+NH4]+ 403.18320 196.0
[M+K]+ 424.11254 184.5
[M+H-H2O]+ 368.14664 179.0
[M+HCOO]- 430.14758 193.3
[M+CH3COO]- 444.16323 218.6
[M+Na-2H]- 406.12405 183.1
[M]+ 385.14883 192.1
[M]- 385.14993 192.1
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

No patent data available for this compound.