PubChemLite - Mmgt (C14H18N2O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H18N2O4S2/c1-15-12(20)14(22-2)6-8-4-3-5-9(18)10(8)16(14)11(19)13(15,21)7-17/h3-5,9-10,17-18,21H,6-7H2,1-2H3/t9-,10-,13+,14+/m0/s1

InChIKey

KGDXJAMCZBMXFU-DUBDDPSESA-N

Compound name

(3R,5aS,6S,10aR)-6-hydroxy-3-(hydroxymethyl)-2-methyl-10a-methylsulfanyl-3-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]+	343.07808	169.4
[M+Na]+	365.06002	179.1
[M-H]-	341.06352	168.7
[M+NH4]+	360.10462	188.0
[M+K]+	381.03396	174.0
[M+H-H2O]+	325.06806	166.4
[M+HCOO]-	387.06900	172.0
[M+CH3COO]-	401.08465	204.8
[M+Na-2H]-	363.04547	171.2
[M]+	342.07025	173.1
[M]-	342.07135	173.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.07808

169.4

[M+Na]+

365.06002

179.1

[M-H]-

341.06352

168.7

[M+NH4]+

360.10462

188.0

[M+K]+

381.03396

174.0

[M+H-H2O]+

325.06806

166.4

[M+HCOO]-

387.06900

172.0

[M+CH3COO]-

401.08465

204.8

[M+Na-2H]-

363.04547

171.2

[M]+

342.07025

173.1

[M]-

342.07135

173.1

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

Mmgt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe