CID 3069448

Oxythiamine nonyl disulfide

Structural Information

Molecular Formula
C21H35N3O3S2
SMILES
CCCCCCCCCSS/C(=C(/C)\N(CC1=CN=C(NC1=O)C)C=O)/CCO
InChI
InChI=1S/C21H35N3O3S2/c1-4-5-6-7-8-9-10-13-28-29-20(11-12-25)17(2)24(16-26)15-19-14-22-18(3)23-21(19)27/h14,16,25H,4-13,15H2,1-3H3,(H,22,23,27)/b20-17-
InChIKey
FPYBYKICEMOBDQ-JZJYNLBNSA-N
Compound name
N-[(Z)-5-hydroxy-3-(nonyldisulfanyl)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

441.21198 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.21926 203.1
[M+Na]+ 464.20120 205.0
[M-H]- 440.20470 200.3
[M+NH4]+ 459.24580 209.4
[M+K]+ 480.17514 197.5
[M+H-H2O]+ 424.20924 194.0
[M+HCOO]- 486.21018 207.7
[M+CH3COO]- 500.22583 230.0
[M+Na-2H]- 462.18665 197.2
[M]+ 441.21143 209.2
[M]- 441.21253 209.2
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.