Chembl3526943 (C21H23N3O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12[C@@](CCN1CC3=CC=C(C=C3)/C=C/C(=O)N)(C4=C(N2)C=C(C=C4)O)O

InChI

InChI=1S/C21H23N3O3/c1-20-21(27,17-8-7-16(25)12-18(17)23-20)10-11-24(20)13-15-4-2-14(3-5-15)6-9-19(22)26/h2-9,12,23,25,27H,10-11,13H2,1H3,(H2,22,26)/b9-6+/t20-,21+/m0/s1

InChIKey

WCANESPIOIPEPJ-AWTHQZBNSA-N

Compound name

(E)-3-[4-[[(3aS,8bR)-6,8b-dihydroxy-3a-methyl-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]methyl]phenyl]prop-2-enamide

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]+	366.181226	187.5
[M+Na]+	388.163168	195.1
[M-H]-	364.166674	189.7
[M+NH4]+	383.207773	204.3
[M+K]+	404.137108	187.8
[M+H-H2O]+	348.171210	180.7
[M+HCOO]-	410.172151	201.0
[M+CH3COO]-	424.187801	196.0
[M+Na-2H]-	386.148616	187.6
[M]+	365.17340142	184.2
[M]-	365.17449858	184.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.181226

187.5

[M+Na]+

388.163168

195.1

[M-H]-

364.166674

189.7

[M+NH4]+

383.207773

204.3

[M+K]+

404.137108

187.8

[M+H-H2O]+

348.171210

180.7

[M+HCOO]-

410.172151

201.0

[M+CH3COO]-

424.187801

196.0

[M+Na-2H]-

386.148616

187.6

[M]+

365.17340142

184.2

[M]-

365.17449858

184.2

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

Chembl3526943

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe