CID 3051763

Disulfide, bis((((3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl)methyl)amino)thioxomethyl)

Structural Information

Molecular Formula
C18H22N4O6S2
SMILES
CC1=NC=C(C(=C1O)CNC(=O)SSC(=O)NCC2=C(C(=NC=C2CO)C)O)CO
InChI
InChI=1S/C18H22N4O6S2/c1-9-15(25)13(11(7-23)3-19-9)5-21-17(27)29-30-18(28)22-6-14-12(8-24)4-20-10(2)16(14)26/h3-4,23-26H,5-8H2,1-2H3,(H,21,27)(H,22,28)
InChIKey
RHMOTKMJEBDZDS-UHFFFAOYSA-N
Compound name
S-[[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylcarbamoylsulfanyl] N-[[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.09808 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.10536 203.0
[M+Na]+ 477.08730 209.8
[M+NH4]+ 472.13190 204.9
[M+K]+ 493.06124 204.1
[M-H]- 453.09080 202.3
[M+Na-2H]- 475.07275 203.9
[M]+ 454.09753 204.0
[M]- 454.09863 204.0
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.