PubChemLite - 1233332-37-0 (C28H28ClFN2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C(=O)NC2(CC2)C(=O)O)C)C3=C(C=CC(=C3)NC(C)C4=CC(=C(C=C4)Cl)C)F

InChI

InChI=1S/C28H28ClFN2O3/c1-15-11-19(5-7-23(15)29)18(4)31-21-6-8-24(30)22(14-21)20-12-16(2)25(17(3)13-20)26(33)32-28(9-10-28)27(34)35/h5-8,11-14,18,31H,9-10H2,1-4H3,(H,32,33)(H,34,35)

InChIKey

YVHNBORUVLWCKF-UHFFFAOYSA-N

Compound name

1-[[4-[5-[1-(4-chloro-3-methylphenyl)ethylamino]-2-fluorophenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-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]+	495.18453	204.5
[M+Na]+	517.16647	212.5
[M-H]-	493.16997	214.9
[M+NH4]+	512.21107	209.0
[M+K]+	533.14041	206.0
[M+H-H2O]+	477.17451	196.5
[M+HCOO]-	539.17545	219.1
[M+CH3COO]-	553.19110	247.1
[M+Na-2H]-	515.15192	201.8
[M]+	494.17670	209.8
[M]-	494.17780	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.18453

204.5

[M+Na]+

517.16647

212.5

[M-H]-

493.16997

214.9

[M+NH4]+

512.21107

209.0

[M+K]+

533.14041

206.0

[M+H-H2O]+

477.17451

196.5

[M+HCOO]-

539.17545

219.1

[M+CH3COO]-

553.19110

247.1

[M+Na-2H]-

515.15192

201.8

[M]+

494.17670

209.8

[M]-

494.17780

209.8

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

1233332-37-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe