PubChemLite - Slx-4090 (C31H25F3N2O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=CC4=C(CN(CC4)C(=O)OC5=CC=CC=C5)C=C3

InChI

InChI=1S/C31H25F3N2O4/c1-39-27-9-5-8-26(28(27)20-10-13-23(14-11-20)31(32,33)34)29(37)35-24-15-12-22-19-36(17-16-21(22)18-24)30(38)40-25-6-3-2-4-7-25/h2-15,18H,16-17,19H2,1H3,(H,35,37)

InChIKey

AZUIUVJESCFSLJ-UHFFFAOYSA-N

Compound name

phenyl 6-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

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]+	547.18392	228.7
[M+Na]+	569.16586	239.8
[M+NH4]+	564.21046	232.1
[M+K]+	585.13980	232.3
[M-H]-	545.16936	231.5
[M+Na-2H]-	567.15131	235.4
[M]+	546.17609	230.8
[M]-	546.17719	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.18392

228.7

[M+Na]+

569.16586

239.8

[M+NH4]+

564.21046

232.1

[M+K]+

585.13980

232.3

[M-H]-

545.16936

231.5

[M+Na-2H]-

567.15131

235.4

[M]+

546.17609

230.8

[M]-

546.17719

230.8

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

Slx-4090

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe