PubChemLite - Schembl5116328 (C28H26FN3O6)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CC4=CC(=C(C=C4)C(=O)O)F)C(=O)O)N=C2C5=COC=C5

InChI

InChI=1S/C28H26FN3O6/c29-21-12-16(6-8-20(21)27(34)35)13-23(28(36)37)31-26(33)17-7-9-24-22(14-17)30-25(18-10-11-38-15-18)32(24)19-4-2-1-3-5-19/h6-12,14-15,19,23H,1-5,13H2,(H,31,33)(H,34,35)(H,36,37)

InChIKey

LTOAFZUEWAPTGC-UHFFFAOYSA-N

Compound name

4-[2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-2-fluorobenzoic 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]+	520.18782	217.8
[M+Na]+	542.16976	220.3
[M-H]-	518.17326	226.2
[M+NH4]+	537.21436	221.0
[M+K]+	558.14370	217.0
[M+H-H2O]+	502.17780	207.5
[M+HCOO]-	564.17874	229.2
[M+CH3COO]-	578.19439	223.4
[M+Na-2H]-	540.15521	211.6
[M]+	519.17999	216.5
[M]-	519.18109	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.18782

217.8

[M+Na]+

542.16976

220.3

[M-H]-

518.17326

226.2

[M+NH4]+

537.21436

221.0

[M+K]+

558.14370

217.0

[M+H-H2O]+

502.17780

207.5

[M+HCOO]-

564.17874

229.2

[M+CH3COO]-

578.19439

223.4

[M+Na-2H]-

540.15521

211.6

[M]+

519.17999

216.5

[M]-

519.18109

216.5

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

Schembl5116328

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe