PubChemLite - Ns00116551 (C27H25ClN2O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)NCC(C4=CC=CC=C4)O

InChI

InChI=1S/C27H25ClN2O4/c1-17-22(15-26(32)29-16-25(31)18-6-4-3-5-7-18)23-14-21(34-2)12-13-24(23)30(17)27(33)19-8-10-20(28)11-9-19/h3-14,25,31H,15-16H2,1-2H3,(H,29,32)

InChIKey

AOIQKSHKQIJFMK-UHFFFAOYSA-N

Compound name

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-hydroxy-2-phenylethyl)acetamide

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]+	477.15758	215.6
[M+Na]+	499.13952	230.3
[M+NH4]+	494.18412	221.6
[M+K]+	515.11346	224.0
[M-H]-	475.14302	220.9
[M+Na-2H]-	497.12497	222.8
[M]+	476.14975	219.5
[M]-	476.15085	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.15758

215.6

[M+Na]+

499.13952

230.3

[M+NH4]+

494.18412

221.6

[M+K]+

515.11346

224.0

[M-H]-

475.14302

220.9

[M+Na-2H]-

497.12497

222.8

[M]+

476.14975

219.5

[M]-

476.15085

219.5

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

Ns00116551

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe