Chembl238206 (C27H21ClFN3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)F)C(=O)NC2=CC(=C(C=C2)C(=O)NC3=CC=CC=C3CN4C=CC=C4C(=O)O)Cl

InChI

InChI=1S/C27H21ClFN3O4/c1-16-8-9-18(29)13-21(16)26(34)30-19-10-11-20(22(28)14-19)25(33)31-23-6-3-2-5-17(23)15-32-12-4-7-24(32)27(35)36/h2-14H,15H2,1H3,(H,30,34)(H,31,33)(H,35,36)

InChIKey

RRGQTZFOQQMAOA-UHFFFAOYSA-N

Compound name

1-[[2-[[2-chloro-4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]amino]phenyl]methyl]pyrrole-2-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]+	506.127726	219.2
[M+Na]+	528.109668	225.5
[M-H]-	504.113174	228.8
[M+NH4]+	523.154273	225.2
[M+K]+	544.083608	218.5
[M+H-H2O]+	488.117710	208.1
[M+HCOO]-	550.118651	234.3
[M+CH3COO]-	564.134301	243.8
[M+Na-2H]-	526.095116	215.1
[M]+	505.11990142	221.4
[M]-	505.12099858	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.127726

219.2

[M+Na]+

528.109668

225.5

[M-H]-

504.113174

228.8

[M+NH4]+

523.154273

225.2

[M+K]+

544.083608

218.5

[M+H-H2O]+

488.117710

208.1

[M+HCOO]-

550.118651

234.3

[M+CH3COO]-

564.134301

243.8

[M+Na-2H]-

526.095116

215.1

[M]+

505.11990142

221.4

[M]-

505.12099858

221.4

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

Chembl238206

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe