PubChemLite - Dithiogliotoxin (C13H16N2O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C13H16N2O4S2/c1-14-10(18)12(20)5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,21)6-16/h2-4,8-9,16-17,20-21H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1

InChIKey

XKTXYYQCJXOOPZ-RBJBARPLSA-N

Compound name

(3R,5aS,6S,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(sulfanyl)-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]+	329.06243	165.5
[M+Na]+	351.04437	175.7
[M-H]-	327.04787	165.0
[M+NH4]+	346.08897	184.6
[M+K]+	367.01831	170.8
[M+H-H2O]+	311.05241	162.7
[M+HCOO]-	373.05335	168.4
[M+CH3COO]-	387.06900	175.4
[M+Na-2H]-	349.02982	167.7
[M]+	328.05460	168.9
[M]-	328.05570	168.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.06243

165.5

[M+Na]+

351.04437

175.7

[M-H]-

327.04787

165.0

[M+NH4]+

346.08897

184.6

[M+K]+

367.01831

170.8

[M+H-H2O]+

311.05241

162.7

[M+HCOO]-

373.05335

168.4

[M+CH3COO]-

387.06900

175.4

[M+Na-2H]-

349.02982

167.7

[M]+

328.05460

168.9

[M]-

328.05570

168.9

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

Dithiogliotoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe