PubChemLite - Chembl362909 (C32H40ClN3O3)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1CCN(CC1)C(=O)CN2C3=C(C=CC(=C3)C(=O)O)C(=C2C4=CC=C(C=C4)Cl)C5CCCCC5

InChI

InChI=1S/C32H40ClN3O3/c1-3-34(4-2)26-16-18-35(19-17-26)29(37)21-36-28-20-24(32(38)39)12-15-27(28)30(22-8-6-5-7-9-22)31(36)23-10-13-25(33)14-11-23/h10-15,20,22,26H,3-9,16-19,21H2,1-2H3,(H,38,39)

InChIKey

AFDCDDUWKSMTFV-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]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]+	550.28308	236.1
[M+Na]+	572.26502	237.3
[M-H]-	548.26852	244.8
[M+NH4]+	567.30962	240.2
[M+K]+	588.23896	230.3
[M+H-H2O]+	532.27306	223.8
[M+HCOO]-	594.27400	241.5
[M+CH3COO]-	608.28965	240.0
[M+Na-2H]-	570.25047	227.4
[M]+	549.27525	234.4
[M]-	549.27635	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.28308

236.1

[M+Na]+

572.26502

237.3

[M-H]-

548.26852

244.8

[M+NH4]+

567.30962

240.2

[M+K]+

588.23896

230.3

[M+H-H2O]+

532.27306

223.8

[M+HCOO]-

594.27400

241.5

[M+CH3COO]-

608.28965

240.0

[M+Na-2H]-

570.25047

227.4

[M]+

549.27525

234.4

[M]-

549.27635

234.4

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

Chembl362909

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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