PubChemLite - 71455-65-7 (C30H33ClN2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)N(CCCC(=O)N(CCCC(=O)O)C2=CC=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C30H33ClN2O5/c1-21-7-4-8-22(2)29(21)33(30(37)23-11-13-24(31)14-12-23)20-5-9-27(34)32(19-6-10-28(35)36)25-15-17-26(38-3)18-16-25/h4,7-8,11-18H,5-6,9-10,19-20H2,1-3H3,(H,35,36)

InChIKey

CCVGBYVWNSOLLA-UHFFFAOYSA-N

Compound name

4-[N-[4-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)butanoyl]-4-methoxyanilino]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]+	537.21508	231.5
[M+Na]+	559.19702	234.0
[M-H]-	535.20052	241.3
[M+NH4]+	554.24162	236.8
[M+K]+	575.17096	230.5
[M+H-H2O]+	519.20506	220.8
[M+HCOO]-	581.20600	247.2
[M+CH3COO]-	595.22165	256.7
[M+Na-2H]-	557.18247	226.5
[M]+	536.20725	239.9
[M]-	536.20835	239.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.21508

231.5

[M+Na]+

559.19702

234.0

[M-H]-

535.20052

241.3

[M+NH4]+

554.24162

236.8

[M+K]+

575.17096

230.5

[M+H-H2O]+

519.20506

220.8

[M+HCOO]-

581.20600

247.2

[M+CH3COO]-

595.22165

256.7

[M+Na-2H]-

557.18247

226.5

[M]+

536.20725

239.9

[M]-

536.20835

239.9

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

71455-65-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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