Chembl3526397 (C21H22N2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H22N2O3/c1-20-21(26,17-4-2-3-5-18(17)22-20)12-13-23(20)14-16-8-6-15(7-9-16)10-11-19(24)25/h2-11,22,26H,12-14H2,1H3,(H,24,25)/b11-10+/t20-,21+/m0/s1

InChIKey

PSZDCCBRUWSJBG-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-enoic acid

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]+	351.170336	185.7
[M+Na]+	373.152278	193.3
[M-H]-	349.155784	188.0
[M+NH4]+	368.196883	203.4
[M+K]+	389.126218	186.0
[M+H-H2O]+	333.160320	178.5
[M+HCOO]-	395.161261	198.8
[M+CH3COO]-	409.176911	194.5
[M+Na-2H]-	371.137726	186.2
[M]+	350.16251142	183.4
[M]-	350.16360858	183.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.170336

185.7

[M+Na]+

373.152278

193.3

[M-H]-

349.155784

188.0

[M+NH4]+

368.196883

203.4

[M+K]+

389.126218

186.0

[M+H-H2O]+

333.160320

178.5

[M+HCOO]-

395.161261

198.8

[M+CH3COO]-

409.176911

194.5

[M+Na-2H]-

371.137726

186.2

[M]+

350.16251142

183.4

[M]-

350.16360858

183.4

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

Chembl3526397

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe