Ns00117246 (C27H25ClN2O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)NC(CC4=CC=CC=C4)O

InChI

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

InChIKey

AIUSZASLWVMSGU-UHFFFAOYSA-N

Compound name

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(1-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]+	477.157576	215.1
[M+Na]+	499.139518	222.2
[M-H]-	475.143024	223.7
[M+NH4]+	494.184123	223.9
[M+K]+	515.113458	215.6
[M+H-H2O]+	459.147560	205.6
[M+HCOO]-	521.148501	229.8
[M+CH3COO]-	535.164151	236.6
[M+Na-2H]-	497.124966	212.9
[M]+	476.14975142	221.7
[M]-	476.15084858	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.157576

215.1

[M+Na]+

499.139518

222.2

[M-H]-

475.143024

223.7

[M+NH4]+

494.184123

223.9

[M+K]+

515.113458

215.6

[M+H-H2O]+

459.147560

205.6

[M+HCOO]-

521.148501

229.8

[M+CH3COO]-

535.164151

236.6

[M+Na-2H]-

497.124966

212.9

[M]+

476.14975142

221.7

[M]-

476.15084858

221.7

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

Ns00117246

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe