PubChemLite - Schembl5777285 (C29H27F2N3O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H27F2N3O7/c30-20-10-16(11-21(31)26(20)41-15-25(35)36)12-23(29(38)39)33-28(37)17-6-7-24-22(13-17)32-27(18-8-9-40-14-18)34(24)19-4-2-1-3-5-19/h6-11,13-14,19,23H,1-5,12,15H2,(H,33,37)(H,35,36)(H,38,39)

InChIKey

PMIDLQZINLDWKO-UHFFFAOYSA-N

Compound name

3-[4-(carboxymethoxy)-3,5-difluorophenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]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]+	568.18898	227.1
[M+Na]+	590.17092	229.6
[M-H]-	566.17442	234.3
[M+NH4]+	585.21552	228.5
[M+K]+	606.14486	226.8
[M+H-H2O]+	550.17896	215.9
[M+HCOO]-	612.17990	237.2
[M+CH3COO]-	626.19555	251.5
[M+Na-2H]-	588.15637	219.7
[M]+	567.18115	227.0
[M]-	567.18225	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.18898

227.1

[M+Na]+

590.17092

229.6

[M-H]-

566.17442

234.3

[M+NH4]+

585.21552

228.5

[M+K]+

606.14486

226.8

[M+H-H2O]+

550.17896

215.9

[M+HCOO]-

612.17990

237.2

[M+CH3COO]-

626.19555

251.5

[M+Na-2H]-

588.15637

219.7

[M]+

567.18115

227.0

[M]-

567.18225

227.0

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

Schembl5777285

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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