PubChemLite - Schembl5122396 (C27H25F2N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H25F2N3O5/c28-19-10-15(11-20(29)24(19)33)12-22(27(35)36)31-26(34)16-6-7-23-21(13-16)30-25(17-8-9-37-14-17)32(23)18-4-2-1-3-5-18/h6-11,13-14,18,22,33H,1-5,12H2,(H,31,34)(H,35,36)

InChIKey

NCVBDQOSPXFUEK-UHFFFAOYSA-N

Compound name

2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(3,5-difluoro-4-hydroxyphenyl)propanoic 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]+	510.18352	216.5
[M+Na]+	532.16546	221.0
[M-H]-	508.16896	224.0
[M+NH4]+	527.21006	220.8
[M+K]+	548.13940	216.3
[M+H-H2O]+	492.17350	205.4
[M+HCOO]-	554.17444	227.9
[M+CH3COO]-	568.19009	222.5
[M+Na-2H]-	530.15091	210.2
[M]+	509.17569	214.4
[M]-	509.17679	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.18352

216.5

[M+Na]+

532.16546

221.0

[M-H]-

508.16896

224.0

[M+NH4]+

527.21006

220.8

[M+K]+

548.13940

216.3

[M+H-H2O]+

492.17350

205.4

[M+HCOO]-

554.17444

227.9

[M+CH3COO]-

568.19009

222.5

[M+Na-2H]-

530.15091

210.2

[M]+

509.17569

214.4

[M]-

509.17679

214.4

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

Schembl5122396

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe