PubChemLite - Butanoic acid, 4-((4-methoxyphenyl)(2-((4-methoxyphenyl)(3-(trifluoromethyl)benzoyl)amino)-1-oxopropyl)amino)- (C29H29F3N2O6)

Structural Information

Molecular Formula

SMILES

CC(C(=O)N(CCCC(=O)O)C1=CC=C(C=C1)OC)N(C2=CC=C(C=C2)OC)C(=O)C3=CC(=CC=C3)C(F)(F)F

InChI

InChI=1S/C29H29F3N2O6/c1-19(27(37)33(17-5-8-26(35)36)22-9-13-24(39-2)14-10-22)34(23-11-15-25(40-3)16-12-23)28(38)20-6-4-7-21(18-20)29(30,31)32/h4,6-7,9-16,18-19H,5,8,17H2,1-3H3,(H,35,36)

InChIKey

WTPSQLNYFAAEEY-UHFFFAOYSA-N

Compound name

4-[4-methoxy-N-[2-(4-methoxy-N-[3-(trifluoromethyl)benzoyl]anilino)propanoyl]anilino]butanoic 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]+	559.20503	231.0
[M+Na]+	581.18697	232.2
[M-H]-	557.19047	236.8
[M+NH4]+	576.23157	233.7
[M+K]+	597.16091	231.3
[M+H-H2O]+	541.19501	217.2
[M+HCOO]-	603.19595	245.7
[M+CH3COO]-	617.21160	259.7
[M+Na-2H]-	579.17242	226.2
[M]+	558.19720	232.8
[M]-	558.19830	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.20503

231.0

[M+Na]+

581.18697

232.2

[M-H]-

557.19047

236.8

[M+NH4]+

576.23157

233.7

[M+K]+

597.16091

231.3

[M+H-H2O]+

541.19501

217.2

[M+HCOO]-

603.19595

245.7

[M+CH3COO]-

617.21160

259.7

[M+Na-2H]-

579.17242

226.2

[M]+

558.19720

232.8

[M]-

558.19830

232.8

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

Butanoic acid, 4-((4-methoxyphenyl)(2-((4-methoxyphenyl)(3-(trifluoromethyl)benzoyl)amino)-1-oxopropyl)amino)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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