CID 3057348

Pyridoxin-5-trisulfid dihydrochlorid [german]

Structural Information

Molecular Formula
C16H20N2O4S3
SMILES
CC1=NC=C(C(=C1O)CO)CSSSCC2=CN=C(C(=C2CO)O)C
InChI
InChI=1S/C16H20N2O4S3/c1-9-15(21)13(5-19)11(3-17-9)7-23-25-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3
InChIKey
BUGIESCTKFQFNP-UHFFFAOYSA-N
Compound name
5-[[[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyltrisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.05853 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.06581 179.7
[M+Na]+ 423.04775 187.1
[M-H]- 399.05125 177.4
[M+NH4]+ 418.09235 186.6
[M+K]+ 439.02169 176.5
[M+H-H2O]+ 383.05579 172.9
[M+HCOO]- 445.05673 179.4
[M+CH3COO]- 459.07238 212.1
[M+Na-2H]- 421.03320 177.3
[M]+ 400.05798 183.0
[M]- 400.05908 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

No patent data available for this compound.