PubChemLite - Schembl14419695 (C31H30ClN3O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)C(=O)C2=C(C=CC(=C2)Cl)OCC(=O)NC3=C(C=C(C=C3)OCCCN4CC=CC4)C)C#N

InChI

InChI=1S/C31H30ClN3O4/c1-21-14-23(19-33)17-24(15-21)31(37)27-18-25(32)6-9-29(27)39-20-30(36)34-28-8-7-26(16-22(28)2)38-13-5-12-35-10-3-4-11-35/h3-4,6-9,14-18H,5,10-13,20H2,1-2H3,(H,34,36)

InChIKey

PXWNBZVCSQWCGX-UHFFFAOYSA-N

Compound name

2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]-N-[4-[3-(2,5-dihydropyrrol-1-yl)propoxy]-2-methylphenyl]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]+	544.19978	236.9
[M+Na]+	566.18172	244.4
[M-H]-	542.18522	244.4
[M+NH4]+	561.22632	241.0
[M+K]+	582.15566	234.6
[M+H-H2O]+	526.18976	219.0
[M+HCOO]-	588.19070	247.9
[M+CH3COO]-	602.20635	256.0
[M+Na-2H]-	564.16717	230.3
[M]+	543.19195	236.7
[M]-	543.19305	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.19978

236.9

[M+Na]+

566.18172

244.4

[M-H]-

542.18522

244.4

[M+NH4]+

561.22632

241.0

[M+K]+

582.15566

234.6

[M+H-H2O]+

526.18976

219.0

[M+HCOO]-

588.19070

247.9

[M+CH3COO]-

602.20635

256.0

[M+Na-2H]-

564.16717

230.3

[M]+

543.19195

236.7

[M]-

543.19305

236.7

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

Schembl14419695

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe