Chembl3526396 (C21H23N3O2)

Structural Information

Molecular Formula

SMILES

C[C@@]12[C@@](CCN1CC3=CC=C(C=C3)/C=C/C(=O)N)(C4=CC=CC=C4N2)O

InChI

InChI=1S/C21H23N3O2/c1-20-21(26,17-4-2-3-5-18(17)23-20)12-13-24(20)14-16-8-6-15(7-9-16)10-11-19(22)25/h2-11,23,26H,12-14H2,1H3,(H2,22,25)/b11-10+/t20-,21+/m0/s1

InChIKey

GSUOTZHCHGUHCC-HRZVIGLNSA-N

Compound name

(E)-3-[4-[[(3aS,8bR)-8b-hydroxy-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]+	350.186296	184.7
[M+Na]+	372.168238	192.1
[M-H]-	348.171744	187.9
[M+NH4]+	367.212843	202.7
[M+K]+	388.142178	184.7
[M+H-H2O]+	332.176280	177.2
[M+HCOO]-	394.177221	199.7
[M+CH3COO]-	408.192871	193.6
[M+Na-2H]-	370.153686	185.4
[M]+	349.17847142	181.3
[M]-	349.17956858	181.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.186296

184.7

[M+Na]+

372.168238

192.1

[M-H]-

348.171744

187.9

[M+NH4]+

367.212843

202.7

[M+K]+

388.142178

184.7

[M+H-H2O]+

332.176280

177.2

[M+HCOO]-

394.177221

199.7

[M+CH3COO]-

408.192871

193.6

[M+Na-2H]-

370.153686

185.4

[M]+

349.17847142

181.3

[M]-

349.17956858

181.3

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

Chembl3526396

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe