PubChemLite - 71455-71-5 (C29H31ClN2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H31ClN2O5/c1-20-6-4-7-21(2)28(20)32(29(36)22-9-11-23(30)12-10-22)19-17-26(33)31(18-5-8-27(34)35)24-13-15-25(37-3)16-14-24/h4,6-7,9-16H,5,8,17-19H2,1-3H3,(H,34,35)

InChIKey

XFGKONPVYWPLNT-UHFFFAOYSA-N

Compound name

4-[N-[3-(N-(4-chlorobenzoyl)-2,6-dimethylanilino)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]+	523.19942	227.1
[M+Na]+	545.18136	230.0
[M-H]-	521.18486	237.1
[M+NH4]+	540.22596	233.0
[M+K]+	561.15530	226.7
[M+H-H2O]+	505.18940	216.5
[M+HCOO]-	567.19034	243.1
[M+CH3COO]-	581.20599	253.9
[M+Na-2H]-	543.16681	222.5
[M]+	522.19159	235.1
[M]-	522.19269	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.19942

227.1

[M+Na]+

545.18136

230.0

[M-H]-

521.18486

237.1

[M+NH4]+

540.22596

233.0

[M+K]+

561.15530

226.7

[M+H-H2O]+

505.18940

216.5

[M+HCOO]-

567.19034

243.1

[M+CH3COO]-

581.20599

253.9

[M+Na-2H]-

543.16681

222.5

[M]+

522.19159

235.1

[M]-

522.19269

235.1

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

71455-71-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe