1103926-82-4 (C28H28ClN3O5)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)COCC(=O)NC4=C(C=C(C=C4)Cl)C(=O)O

InChI

InChI=1S/C28H28ClN3O5/c29-22-11-12-24(23(17-22)28(35)36)30-25(33)18-37-19-26(34)31-13-15-32(16-14-31)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,17,27H,13-16,18-19H2,(H,30,33)(H,35,36)

InChIKey

NYFQDUPIZKZQAX-UHFFFAOYSA-N

Compound name

2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-chlorobenzoic 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]+	522.17903	219.6
[M+Na]+	544.16097	220.1
[M-H]-	520.16447	226.3
[M+NH4]+	539.20557	220.5
[M+K]+	560.13491	214.7
[M+H-H2O]+	504.16901	207.1
[M+HCOO]-	566.16995	227.2
[M+CH3COO]-	580.18560	242.2
[M+Na-2H]-	542.14642	216.6
[M]+	521.17120	218.4
[M]-	521.17230	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.17903

219.6

[M+Na]+

544.16097

220.1

[M-H]-

520.16447

226.3

[M+NH4]+

539.20557

220.5

[M+K]+

560.13491

214.7

[M+H-H2O]+

504.16901

207.1

[M+HCOO]-

566.16995

227.2

[M+CH3COO]-

580.18560

242.2

[M+Na-2H]-

542.14642

216.6

[M]+

521.17120

218.4

[M]-

521.17230

218.4

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

1103926-82-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe