31888-96-7 (C43H57ClN4O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC1=CC(=CC=C1)OC(CC)C(=O)NC2=CC=CC(=C2)C(=O)NC3=NN(C(=O)C3)C4=C(C=C(C=C4Cl)C)C

InChI

InChI=1S/C43H57ClN4O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-21-33-22-19-25-36(28-33)52-38(6-2)43(51)45-35-24-20-23-34(29-35)42(50)46-39-30-40(49)48(47-39)41-32(4)26-31(3)27-37(41)44/h19-20,22-29,38H,5-18,21,30H2,1-4H3,(H,45,51)(H,46,47,50)

InChIKey

DMPZBVIJBIVBSE-UHFFFAOYSA-N

Compound name

N-[1-(2-chloro-4,6-dimethylphenyl)-5-oxo-4H-pyrazol-3-yl]-3-[2-(3-pentadecylphenoxy)butanoylamino]benzamide

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]+	729.414136	287.3
[M+Na]+	751.396078	286.1
[M-H]-	727.399584	294.9
[M+NH4]+	746.440683	283.3
[M+K]+	767.370018	277.7
[M+H-H2O]+	711.404120	273.0
[M+HCOO]-	773.405061	296.4
[M+CH3COO]-	787.420711	291.0
[M+Na-2H]-	749.381526	275.0
[M]+	728.40631142	296.2
[M]-	728.40740858	296.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

729.414136

287.3

[M+Na]+

751.396078

286.1

[M-H]-

727.399584

294.9

[M+NH4]+

746.440683

283.3

[M+K]+

767.370018

277.7

[M+H-H2O]+

711.404120

273.0

[M+HCOO]-

773.405061

296.4

[M+CH3COO]-

787.420711

291.0

[M+Na-2H]-

749.381526

275.0

[M]+

728.40631142

296.2

[M]-

728.40740858

296.2

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

31888-96-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe