PubChemLite - Px-102 (C29H22Cl3NO4)

Structural Information

Molecular Formula

SMILES

C1CC1C2=C(C(=NO2)C3=C(C=CC=C3Cl)Cl)COC4=CC(=C(C=C4)[C@H]5C[C@@H]5C6=CC=C(C=C6)C(=O)O)Cl

InChI

InChI=1S/C29H22Cl3NO4/c30-23-2-1-3-24(31)26(23)27-22(28(37-33-27)16-6-7-16)14-36-18-10-11-19(25(32)12-18)21-13-20(21)15-4-8-17(9-5-15)29(34)35/h1-5,8-12,16,20-21H,6-7,13-14H2,(H,34,35)/t20-,21-/m1/s1

InChIKey

XBUXXJUEBFDQHD-NHCUHLMSSA-N

Compound name

4-[(1S,2S)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic 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]+	554.06874	202.9
[M+Na]+	576.05068	210.2
[M-H]-	552.05418	214.4
[M+NH4]+	571.09528	198.8
[M+K]+	592.02462	205.9
[M+H-H2O]+	536.05872	195.7
[M+HCOO]-	598.05966	206.9
[M+CH3COO]-	612.07531	208.4
[M+Na-2H]-	574.03613	197.4
[M]+	553.06091	212.7
[M]-	553.06201	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.06874

202.9

[M+Na]+

576.05068

210.2

[M-H]-

552.05418

214.4

[M+NH4]+

571.09528

198.8

[M+K]+

592.02462

205.9

[M+H-H2O]+

536.05872

195.7

[M+HCOO]-

598.05966

206.9

[M+CH3COO]-

612.07531

208.4

[M+Na-2H]-

574.03613

197.4

[M]+

553.06091

212.7

[M]-

553.06201

212.7

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

Px-102

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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