PubChemLite - 959122-11-3 (C26H24N2O4)

Structural Information

Molecular Formula

SMILES

C1C[C@H]([C@@H](C1)C(=O)O)C(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)NC(=O)NC4=CC=CC=C4

InChI

InChI=1S/C26H24N2O4/c29-24(22-7-4-8-23(22)25(30)31)19-11-9-17(10-12-19)18-13-15-21(16-14-18)28-26(32)27-20-5-2-1-3-6-20/h1-3,5-6,9-16,22-23H,4,7-8H2,(H,30,31)(H2,27,28,32)/t22-,23-/m1/s1

InChIKey

BOZRFEQDOFSZBV-DHIUTWEWSA-N

Compound name

(1R,2R)-2-[4-[4-(phenylcarbamoylamino)phenyl]benzoyl]cyclopentane-1-carboxylic 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]+	429.18088	205.2
[M+Na]+	451.16282	215.6
[M+NH4]+	446.20742	210.8
[M+K]+	467.13676	211.0
[M-H]-	427.16632	212.1
[M+Na-2H]-	449.14827	213.3
[M]+	428.17305	208.3
[M]-	428.17415	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.18088

205.2

[M+Na]+

451.16282

215.6

[M+NH4]+

446.20742

210.8

[M+K]+

467.13676

211.0

[M-H]-

427.16632

212.1

[M+Na-2H]-

449.14827

213.3

[M]+

428.17305

208.3

[M]-

428.17415

208.3

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

959122-11-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe