CID 437797

Pyridoxin-4-disulfid dihydrochlorid

Structural Information

Molecular Formula
C16H20N2O4S2
SMILES
CC1=NC=C(C(=C1O)CSSCC2=C(C(=NC=C2CO)C)O)CO
InChI
InChI=1S/C16H20N2O4S2/c1-9-15(21)13(11(5-19)3-17-9)7-23-24-8-14-12(6-20)4-18-10(2)16(14)22/h3-4,19-22H,5-8H2,1-2H3
InChIKey
MGUQDBQZFYUAIN-UHFFFAOYSA-N
Compound name
4-[[[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyldisulfanyl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

368.08646 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.09374 178.8
[M+Na]+ 391.07568 187.0
[M-H]- 367.07918 177.7
[M+NH4]+ 386.12028 187.3
[M+K]+ 407.04962 178.5
[M+H-H2O]+ 351.08372 171.6
[M+HCOO]- 413.08466 184.0
[M+CH3COO]- 427.10031 207.4
[M+Na-2H]- 389.06113 176.3
[M]+ 368.08591 183.0
[M]- 368.08701 183.0
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

patents stripe