CID 3069446

Oxythiamine heptyl disulfide

Structural Information

Molecular Formula
C19H31N3O3S2
SMILES
CCCCCCCSS/C(=C(/C)\N(CC1=CN=C(NC1=O)C)C=O)/CCO
InChI
InChI=1S/C19H31N3O3S2/c1-4-5-6-7-8-11-26-27-18(9-10-23)15(2)22(14-24)13-17-12-20-16(3)21-19(17)25/h12,14,23H,4-11,13H2,1-3H3,(H,20,21,25)/b18-15-
InChIKey
HRLNHUBMBYQYCC-SDXDJHTJSA-N
Compound name
N-[(Z)-3-(heptyldisulfanyl)-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

0
References

0
Patents

413.1807 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.18798 195.3
[M+Na]+ 436.16992 198.1
[M-H]- 412.17342 192.9
[M+NH4]+ 431.21452 202.7
[M+K]+ 452.14386 191.0
[M+H-H2O]+ 396.17796 186.5
[M+HCOO]- 458.17890 200.5
[M+CH3COO]- 472.19455 224.4
[M+Na-2H]- 434.15537 190.2
[M]+ 413.18015 200.7
[M]- 413.18125 200.7
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.