PubChemLite - Benzoic acid, 4-[1-[[[2-chloro-5-[[4-(2,4-dipentylphenoxy)-1-oxobutyl]amino]phenyl]amino]carbonyl]-3,3-dimethyl-2-oxobutoxy]- (C40H51ClN2O7)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC(=C(C=C1)OCCCC(=O)NC2=CC(=C(C=C2)Cl)NC(=O)C(C(=O)C(C)(C)C)OC3=CC=C(C=C3)C(=O)O)CCCCC

InChI

InChI=1S/C40H51ClN2O7/c1-6-8-10-13-27-16-23-34(29(25-27)14-11-9-7-2)49-24-12-15-35(44)42-30-19-22-32(41)33(26-30)43-38(46)36(37(45)40(3,4)5)50-31-20-17-28(18-21-31)39(47)48/h16-23,25-26,36H,6-15,24H2,1-5H3,(H,42,44)(H,43,46)(H,47,48)

InChIKey

DVHHNFRIVCLAGN-UHFFFAOYSA-N

Compound name

4-[1-[2-chloro-5-[4-(2,4-dipentylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]oxybenzoic 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]+	707.34578	273.9
[M+Na]+	729.32772	271.7
[M-H]-	705.33122	279.7
[M+NH4]+	724.37232	270.9
[M+K]+	745.30166	268.0
[M+H-H2O]+	689.33576	262.7
[M+HCOO]-	751.33670	282.2
[M+CH3COO]-	765.35235	285.0
[M+Na-2H]-	727.31317	265.0
[M]+	706.33795	283.8
[M]-	706.33905	283.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

707.34578

273.9

[M+Na]+

729.32772

271.7

[M-H]-

705.33122

279.7

[M+NH4]+

724.37232

270.9

[M+K]+

745.30166

268.0

[M+H-H2O]+

689.33576

262.7

[M+HCOO]-

751.33670

282.2

[M+CH3COO]-

765.35235

285.0

[M+Na-2H]-

727.31317

265.0

[M]+

706.33795

283.8

[M]-

706.33905

283.8

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

Benzoic acid, 4-[1-[[[2-chloro-5-[[4-(2,4-dipentylphenoxy)-1-oxobutyl]amino]phenyl]amino]carbonyl]-3,3-dimethyl-2-oxobutoxy]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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