PubChemLite - 71455-77-1 (C28H29ClN2O6)

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=C(C=C3)Cl

InChI

InChI=1S/C28H29ClN2O6/c1-19(27(34)30(18-4-5-26(32)33)22-10-14-24(36-2)15-11-22)31(23-12-16-25(37-3)17-13-23)28(35)20-6-8-21(29)9-7-20/h6-17,19H,4-5,18H2,1-3H3,(H,32,33)

InChIKey

BRVNRFLMNGJTMW-UHFFFAOYSA-N

Compound name

4-[N-[2-(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	223.7
[M+Na]+	547.16062	225.6
[M-H]-	523.16412	233.6
[M+NH4]+	542.20522	229.0
[M+K]+	563.13456	224.0
[M+H-H2O]+	507.16866	213.2
[M+HCOO]-	569.16960	239.4
[M+CH3COO]-	583.18525	252.8
[M+Na-2H]-	545.14607	219.6
[M]+	524.17085	231.8
[M]-	524.17195	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.17868

223.7

[M+Na]+

547.16062

225.6

[M-H]-

523.16412

233.6

[M+NH4]+

542.20522

229.0

[M+K]+

563.13456

224.0

[M+H-H2O]+

507.16866

213.2

[M+HCOO]-

569.16960

239.4

[M+CH3COO]-

583.18525

252.8

[M+Na-2H]-

545.14607

219.6

[M]+

524.17085

231.8

[M]-

524.17195

231.8

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

71455-77-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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