Chembl1189155 (C22H27N3O3)

Structural Information

Molecular Formula

SMILES

CCC1=CC=CC=C1NC(=O)OC2=CC3=C(C=C2)N([C@@H]4[C@]3(CC[N@@+]4(C)[O-])C)C

InChI

InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)28-16-10-11-19-17(14-16)22(2)12-13-25(4,27)20(22)24(19)3/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)/t20-,22-,25+/m0/s1

InChIKey

MVHRCJQCKYPDRL-UWDQQESISA-N

Compound name

[(3R,3aS,8bS)-3,4,8b-trimethyl-3-oxido-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-(2-ethylphenyl)carbamate

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]+	382.212506	190.9
[M+Na]+	404.194448	198.2
[M-H]-	380.197954	196.0
[M+NH4]+	399.239053	208.6
[M+K]+	420.168388	188.0
[M+H-H2O]+	364.202490	187.6
[M+HCOO]-	426.203431	207.5
[M+CH3COO]-	440.219081	211.7
[M+Na-2H]-	402.179896	193.9
[M]+	381.20468142	190.1
[M]-	381.20577858	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.212506

190.9

[M+Na]+

404.194448

198.2

[M-H]-

380.197954

196.0

[M+NH4]+

399.239053

208.6

[M+K]+

420.168388

188.0

[M+H-H2O]+

364.202490

187.6

[M+HCOO]-

426.203431

207.5

[M+CH3COO]-

440.219081

211.7

[M+Na-2H]-

402.179896

193.9

[M]+

381.20468142

190.1

[M]-

381.20577858

190.1

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

Chembl1189155

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe