CID 3056856

4-desoxypyridoxin-5-disulfid dihydrochlorid [german]

Structural Information

Molecular Formula
C16H20N2O2S2
SMILES
CC1=C(C(=NC=C1CSSCC2=CN=C(C(=C2C)O)C)C)O
InChI
InChI=1S/C16H20N2O2S2/c1-9-13(5-17-11(3)15(9)19)7-21-22-8-14-6-18-12(4)16(20)10(14)2/h5-6,19-20H,7-8H2,1-4H3
InChIKey
XWMRYFBDLKOLML-UHFFFAOYSA-N
Compound name
5-[[(5-hydroxy-4,6-dimethylpyridin-3-yl)methyldisulfanyl]methyl]-2,4-dimethylpyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.09662 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.10390 172.6
[M+Na]+ 359.08584 182.6
[M-H]- 335.08934 174.6
[M+NH4]+ 354.13044 184.2
[M+K]+ 375.05978 174.6
[M+H-H2O]+ 319.09388 165.3
[M+HCOO]- 381.09482 180.4
[M+CH3COO]- 395.11047 207.5
[M+Na-2H]- 357.07129 170.2
[M]+ 336.09607 177.7
[M]- 336.09717 177.7
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.