PubChemLite - Butanoic acid, 4-((3-((4-chlorobenzoyl)(4-methoxyphenyl)amino)-1-oxopropyl)(4-methoxyphenyl)amino)- (C28H29ClN2O6)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N(CCCC(=O)O)C(=O)CCN(C2=CC=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C28H29ClN2O6/c1-36-24-13-9-22(10-14-24)30(18-3-4-27(33)34)26(32)17-19-31(23-11-15-25(37-2)16-12-23)28(35)20-5-7-21(29)8-6-20/h5-16H,3-4,17-19H2,1-2H3,(H,33,34)

InChIKey

SARODBSPGZBINL-UHFFFAOYSA-N

Compound name

4-[N-[3-(N-(4-chlorobenzoyl)-4-methoxyanilino)propanoyl]-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]+	525.17868	224.7
[M+Na]+	547.16062	226.8
[M-H]-	523.16412	234.5
[M+NH4]+	542.20522	230.1
[M+K]+	563.13456	224.6
[M+H-H2O]+	507.16866	213.9
[M+HCOO]-	569.16960	241.3
[M+CH3COO]-	583.18525	251.9
[M+Na-2H]-	545.14607	221.6
[M]+	524.17085	233.3
[M]-	524.17195	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.17868

224.7

[M+Na]+

547.16062

226.8

[M-H]-

523.16412

234.5

[M+NH4]+

542.20522

230.1

[M+K]+

563.13456

224.6

[M+H-H2O]+

507.16866

213.9

[M+HCOO]-

569.16960

241.3

[M+CH3COO]-

583.18525

251.9

[M+Na-2H]-

545.14607

221.6

[M]+

524.17085

233.3

[M]-

524.17195

233.3

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

Butanoic acid, 4-((3-((4-chlorobenzoyl)(4-methoxyphenyl)amino)-1-oxopropyl)(4-methoxyphenyl)amino)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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