CID 3069447

Oxythiamine octyl disulfide

Structural Information

Molecular Formula
C20H33N3O3S2
SMILES
CCCCCCCCSS/C(=C(/C)\N(CC1=CN=C(NC1=O)C)C=O)/CCO
InChI
InChI=1S/C20H33N3O3S2/c1-4-5-6-7-8-9-12-27-28-19(10-11-24)16(2)23(15-25)14-18-13-21-17(3)22-20(18)26/h13,15,24H,4-12,14H2,1-3H3,(H,21,22,26)/b19-16-
InChIKey
IYMUXMQNHSEVET-MNDPQUGUSA-N
Compound name
N-[(Z)-5-hydroxy-3-(octyldisulfanyl)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

0
References

0
Patents

427.19632 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.20360 199.3
[M+Na]+ 450.18554 201.5
[M-H]- 426.18904 196.6
[M+NH4]+ 445.23014 206.1
[M+K]+ 466.15948 194.3
[M+H-H2O]+ 410.19358 190.3
[M+HCOO]- 472.19452 204.1
[M+CH3COO]- 486.21017 227.2
[M+Na-2H]- 448.17099 193.7
[M]+ 427.19577 205.0
[M]- 427.19687 205.0
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

No patent data available for this compound.