PubChemLite - Chembl600222 (C30H37N3O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N(C3=C2C=CC(=C3)C(=O)O)CC(=O)N4CCC(CC4)N5CCCC5)C6=COC=C6

InChI

InChI=1S/C30H37N3O4/c34-27(32-15-10-24(11-16-32)31-13-4-5-14-31)19-33-26-18-22(30(35)36)8-9-25(26)28(21-6-2-1-3-7-21)29(33)23-12-17-37-20-23/h8-9,12,17-18,20-21,24H,1-7,10-11,13-16,19H2,(H,35,36)

InChIKey

AXCDCTDPQGHPHW-UHFFFAOYSA-N

Compound name

3-cyclohexyl-2-(furan-3-yl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic 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]+	504.28568	218.8
[M+Na]+	526.26762	218.9
[M-H]-	502.27112	229.9
[M+NH4]+	521.31222	224.0
[M+K]+	542.24156	214.6
[M+H-H2O]+	486.27566	208.7
[M+HCOO]-	548.27660	226.3
[M+CH3COO]-	562.29225	223.6
[M+Na-2H]-	524.25307	206.6
[M]+	503.27785	212.3
[M]-	503.27895	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.28568

218.8

[M+Na]+

526.26762

218.9

[M-H]-

502.27112

229.9

[M+NH4]+

521.31222

224.0

[M+K]+

542.24156

214.6

[M+H-H2O]+

486.27566

208.7

[M+HCOO]-

548.27660

226.3

[M+CH3COO]-

562.29225

223.6

[M+Na-2H]-

524.25307

206.6

[M]+

503.27785

212.3

[M]-

503.27895

212.3

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

Chembl600222

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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