Etisulergine (C19H28N4O2S)

Structural Information

Molecular Formula

SMILES

CCN(CC)S(=O)(=O)N[C@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C

InChI

InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16+,18+/m0/s1

InChIKey

YHEIHLVIKSTGJE-YXJHDRRASA-N

Compound name

(6aR,9S,10aR)-9-(diethylsulfamoylamino)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

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]+	377.200576	186.9
[M+Na]+	399.182518	192.9
[M-H]-	375.186024	188.8
[M+NH4]+	394.227123	201.5
[M+K]+	415.156458	188.0
[M+H-H2O]+	359.190560	179.9
[M+HCOO]-	421.191501	196.4
[M+CH3COO]-	435.207151	224.0
[M+Na-2H]-	397.167966	190.8
[M]+	376.19275142	189.3
[M]-	376.19384858	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.200576

186.9

[M+Na]+

399.182518

192.9

[M-H]-

375.186024

188.8

[M+NH4]+

394.227123

201.5

[M+K]+

415.156458

188.0

[M+H-H2O]+

359.190560

179.9

[M+HCOO]-

421.191501

196.4

[M+CH3COO]-

435.207151

224.0

[M+Na-2H]-

397.167966

190.8

[M]+

376.19275142

189.3

[M]-

376.19384858

189.3

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

Etisulergine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe