PubChemLite - Max-10181 (C29H28F3NO5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1C2=CC3=C(C=C2)OCCO3)/C=C/C4=C(C=CC(=C4)CNC(C)(CO)C(=O)O)C(F)(F)F

InChI

InChI=1S/C29H28F3NO5/c1-18-20(4-3-5-23(18)21-9-11-25-26(15-21)38-13-12-37-25)7-8-22-14-19(6-10-24(22)29(30,31)32)16-33-28(2,17-34)27(35)36/h3-11,14-15,33-34H,12-13,16-17H2,1-2H3,(H,35,36)/b8-7+

InChIKey

PTGUEPRQUFAZLN-BQYQJAHWSA-N

Compound name

2-[[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-2-methylpropanoic 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]+	528.19924	229.6
[M+Na]+	550.18118	233.8
[M-H]-	526.18468	234.0
[M+NH4]+	545.22578	231.3
[M+K]+	566.15512	229.7
[M+H-H2O]+	510.18922	216.9
[M+HCOO]-	572.19016	236.7
[M+CH3COO]-	586.20581	246.0
[M+Na-2H]-	548.16663	230.2
[M]+	527.19141	226.6
[M]-	527.19251	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.19924

229.6

[M+Na]+

550.18118

233.8

[M-H]-

526.18468

234.0

[M+NH4]+

545.22578

231.3

[M+K]+

566.15512

229.7

[M+H-H2O]+

510.18922

216.9

[M+HCOO]-

572.19016

236.7

[M+CH3COO]-

586.20581

246.0

[M+Na-2H]-

548.16663

230.2

[M]+

527.19141

226.6

[M]-

527.19251

226.6

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

Max-10181

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe