PubChemLite - Disulfide, bis((((3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl)methyl)amino)thioxomethyl) (C18H22N4O6S2)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	455.10536	198.8
[M+Na]+	477.08730	203.1
[M-H]-	453.09080	197.0
[M+NH4]+	472.13190	202.4
[M+K]+	493.06124	195.8
[M+H-H2O]+	437.09534	190.3
[M+HCOO]-	499.09628	203.7
[M+CH3COO]-	513.11193	226.1
[M+Na-2H]-	475.07275	196.3
[M]+	454.09753	201.8
[M]-	454.09863	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.10536

198.8

[M+Na]+

477.08730

203.1

[M-H]-

453.09080

197.0

[M+NH4]+

472.13190

202.4

[M+K]+

493.06124

195.8

[M+H-H2O]+

437.09534

190.3

[M+HCOO]-

499.09628

203.7

[M+CH3COO]-

513.11193

226.1

[M+Na-2H]-

475.07275

196.3

[M]+

454.09753

201.8

[M]-

454.09863

201.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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