CID 3036254

Oxythiamine hexyl disulfide

Structural Information

Molecular Formula
C18H29N3O3S2
SMILES
CCCCCCSS/C(=C(/C)\N(CC1=CN=C(NC1=O)C)C=O)/CCO
InChI
InChI=1S/C18H29N3O3S2/c1-4-5-6-7-10-25-26-17(8-9-22)14(2)21(13-23)12-16-11-19-15(3)20-18(16)24/h11,13,22H,4-10,12H2,1-3H3,(H,19,20,24)/b17-14-
InChIKey
AKEQOFQWMMESDW-VKAVYKQESA-N
Compound name
N-[(Z)-3-(hexyldisulfanyl)-5-hydroxypent-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

399.16504 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.17232 191.4
[M+Na]+ 422.15426 194.6
[M-H]- 398.15776 189.2
[M+NH4]+ 417.19886 199.4
[M+K]+ 438.12820 187.8
[M+H-H2O]+ 382.16230 182.8
[M+HCOO]- 444.16324 196.9
[M+CH3COO]- 458.17889 221.5
[M+Na-2H]- 420.13971 186.7
[M]+ 399.16449 196.4
[M]- 399.16559 196.4
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.