PubChemLite - Bisdethiobis(methylthio)gliotoxin (C15H20N2O4S2)

Structural Information

Molecular Formula

SMILES

CN1C(=O)[C@@]2(CC3=CC=C[C@@H]([C@H]3N2C(=O)[C@@]1(CO)SC)O)SC

InChI

InChI=1S/C15H20N2O4S2/c1-16-12(20)14(22-2)7-9-5-4-6-10(19)11(9)17(14)13(21)15(16,8-18)23-3/h4-6,10-11,18-19H,7-8H2,1-3H3/t10-,11-,14+,15+/m0/s1

InChIKey

OVBAGMZLGLXSBN-UOVKNHIHSA-N

Compound name

(3R,5aS,6S,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-6,10-dihydro-5aH-pyrazino[1,2-a]indole-1,4-dione

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]+	357.09374	173.3
[M+Na]+	379.07568	182.5
[M-H]-	355.07918	172.3
[M+NH4]+	374.12028	191.3
[M+K]+	395.04962	177.2
[M+H-H2O]+	339.08372	170.1
[M+HCOO]-	401.08466	175.6
[M+CH3COO]-	415.10031	207.6
[M+Na-2H]-	377.06113	174.7
[M]+	356.08591	177.2
[M]-	356.08701	177.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.09374

173.3

[M+Na]+

379.07568

182.5

[M-H]-

355.07918

172.3

[M+NH4]+

374.12028

191.3

[M+K]+

395.04962

177.2

[M+H-H2O]+

339.08372

170.1

[M+HCOO]-

401.08466

175.6

[M+CH3COO]-

415.10031

207.6

[M+Na-2H]-

377.06113

174.7

[M]+

356.08591

177.2

[M]-

356.08701

177.2

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

Bisdethiobis(methylthio)gliotoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe