PubChemLite - Jtk-109 (C37H33ClFN3O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=C(C=C(C=C4)OCC5=C(C=CC(=C5)N6CCCC6=O)C7=CC=C(C=C7)Cl)F

InChI

InChI=1S/C37H33ClFN3O4/c38-26-11-8-23(9-12-26)30-15-13-28(41-18-4-7-35(41)43)19-25(30)22-46-29-14-16-31(32(39)21-29)36-40-33-20-24(37(44)45)10-17-34(33)42(36)27-5-2-1-3-6-27/h8-17,19-21,27H,1-7,18,22H2,(H,44,45)

InChIKey

NIBYCXOKANETJM-UHFFFAOYSA-N

Compound name

2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-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]+	638.22164	252.8
[M+Na]+	660.20358	257.6
[M-H]-	636.20708	265.4
[M+NH4]+	655.24818	252.7
[M+K]+	676.17752	248.5
[M+H-H2O]+	620.21162	237.6
[M+HCOO]-	682.21256	257.7
[M+CH3COO]-	696.22821	256.2
[M+Na-2H]-	658.18903	241.6
[M]+	637.21381	251.8
[M]-	637.21491	251.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.22164

252.8

[M+Na]+

660.20358

257.6

[M-H]-

636.20708

265.4

[M+NH4]+

655.24818

252.7

[M+K]+

676.17752

248.5

[M+H-H2O]+

620.21162

237.6

[M+HCOO]-

682.21256

257.7

[M+CH3COO]-

696.22821

256.2

[M+Na-2H]-

658.18903

241.6

[M]+

637.21381

251.8

[M]-

637.21491

251.8

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

Jtk-109

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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