Chembl3526395 (C21H23N3O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12[C@@](CCN1CC3=CC=C(C=C3)/C=C/C(=O)NO)(C4=CC=CC=C4N2)O

InChI

InChI=1S/C21H23N3O3/c1-20-21(26,17-4-2-3-5-18(17)22-20)12-13-24(20)14-16-8-6-15(7-9-16)10-11-19(25)23-27/h2-11,22,26-27H,12-14H2,1H3,(H,23,25)/b11-10+/t20-,21+/m0/s1

InChIKey

XSPCNQCXKLBQPJ-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]-N-hydroxyprop-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	186.8
[M+Na]+	388.163168	193.6
[M-H]-	364.166674	189.1
[M+NH4]+	383.207773	203.6
[M+K]+	404.137108	186.5
[M+H-H2O]+	348.171210	179.5
[M+HCOO]-	410.172151	201.0
[M+CH3COO]-	424.187801	195.2
[M+Na-2H]-	386.148616	188.5
[M]+	365.17340142	183.9
[M]-	365.17449858	183.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.181226

186.8

[M+Na]+

388.163168

193.6

[M-H]-

364.166674

189.1

[M+NH4]+

383.207773

203.6

[M+K]+

404.137108

186.5

[M+H-H2O]+

348.171210

179.5

[M+HCOO]-

410.172151

201.0

[M+CH3COO]-

424.187801

195.2

[M+Na-2H]-

386.148616

188.5

[M]+

365.17340142

183.9

[M]-

365.17449858

183.9

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

Chembl3526395

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe