PubChemLite - 71455-75-9 (C27H27ClN2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H27ClN2O6/c1-35-23-13-9-21(10-14-23)29(17-3-4-26(32)33)25(31)18-30(22-11-15-24(36-2)16-12-22)27(34)19-5-7-20(28)8-6-19/h5-16H,3-4,17-18H2,1-2H3,(H,32,33)

InChIKey

DXFKSNSARMXVIS-UHFFFAOYSA-N

Compound name

4-(N-[2-(N-(4-chlorobenzoyl)-4-methoxyanilino)acetyl]-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]+	511.16304	220.2
[M+Na]+	533.14498	222.9
[M-H]-	509.14848	230.3
[M+NH4]+	528.18958	226.2
[M+K]+	549.11892	220.7
[M+H-H2O]+	493.15302	209.6
[M+HCOO]-	555.15396	237.2
[M+CH3COO]-	569.16961	249.1
[M+Na-2H]-	531.13043	217.7
[M]+	510.15521	228.6
[M]-	510.15631	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.16304

220.2

[M+Na]+

533.14498

222.9

[M-H]-

509.14848

230.3

[M+NH4]+

528.18958

226.2

[M+K]+

549.11892

220.7

[M+H-H2O]+

493.15302

209.6

[M+HCOO]-

555.15396

237.2

[M+CH3COO]-

569.16961

249.1

[M+Na-2H]-

531.13043

217.7

[M]+

510.15521

228.6

[M]-

510.15631

228.6

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

71455-75-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe