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-dimethyl-3-pyridinyl)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]+ 337.103896 172.6
[M+Na]+ 359.085838 182.6
[M-H]- 335.089344 174.6
[M+NH4]+ 354.130443 184.2
[M+K]+ 375.059778 174.6
[M+H-H2O]+ 319.093880 165.3
[M+HCOO]- 381.094821 180.4
[M+CH3COO]- 395.110471 207.5
[M+Na-2H]- 357.071286 170.2
[M]+ 336.09607142 177.7
[M]- 336.09716858 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.