Mesulergine (C18H26N4O2S)

Structural Information

Molecular Formula

SMILES

CN1C[C@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C

InChI

InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1

InChIKey

JLVHTNZNKOSCNB-YSVLISHTSA-N

Compound name

(6aR,9S,10aR)-9-(dimethylsulfamoylamino)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[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]+	363.184916	184.4
[M+Na]+	385.166858	192.0
[M-H]-	361.170364	188.2
[M+NH4]+	380.211463	200.5
[M+K]+	401.140798	188.1
[M+H-H2O]+	345.174900	177.4
[M+HCOO]-	407.175841	195.5
[M+CH3COO]-	421.191491	224.6
[M+Na-2H]-	383.152306	188.2
[M]+	362.17709142	188.6
[M]-	362.17818858	188.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.184916

184.4

[M+Na]+

385.166858

192.0

[M-H]-

361.170364

188.2

[M+NH4]+

380.211463

200.5

[M+K]+

401.140798

188.1

[M+H-H2O]+

345.174900

177.4

[M+HCOO]-

407.175841

195.5

[M+CH3COO]-

421.191491

224.6

[M+Na-2H]-

383.152306

188.2

[M]+

362.17709142

188.6

[M]-

362.17818858

188.6

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

Mesulergine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe