PubChemLite - Rti1092-1-1 (C31H31F6N3O2)

Structural Information

Molecular Formula

SMILES

CC(CCCN)NC1=CC(=C(C2=C(C=CN=C12)COC3=CC=CC(=C3)C(F)(F)F)CC4=CC(=CC=C4)C(F)(F)F)OC

InChI

InChI=1S/C31H31F6N3O2/c1-19(6-5-12-38)40-26-17-27(41-2)25(15-20-7-3-8-22(14-20)30(32,33)34)28-21(11-13-39-29(26)28)18-42-24-10-4-9-23(16-24)31(35,36)37/h3-4,7-11,13-14,16-17,19,40H,5-6,12,15,18,38H2,1-2H3

InChIKey

MLHCDGCSAAGUCA-UHFFFAOYSA-N

Compound name

4-N-[6-methoxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-[[3-(trifluoromethyl)phenyl]methyl]quinolin-8-yl]pentane-1,4-diamine

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]+	592.23934	247.5
[M+Na]+	614.22128	253.3
[M-H]-	590.22478	247.7
[M+NH4]+	609.26588	249.1
[M+K]+	630.19522	244.8
[M+H-H2O]+	574.22932	230.1
[M+HCOO]-	636.23026	256.0
[M+CH3COO]-	650.24591	264.7
[M+Na-2H]-	612.20673	244.9
[M]+	591.23151	243.1
[M]-	591.23261	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.23934

247.5

[M+Na]+

614.22128

253.3

[M-H]-

590.22478

247.7

[M+NH4]+

609.26588

249.1

[M+K]+

630.19522

244.8

[M+H-H2O]+

574.22932

230.1

[M+HCOO]-

636.23026

256.0

[M+CH3COO]-

650.24591

264.7

[M+Na-2H]-

612.20673

244.9

[M]+

591.23151

243.1

[M]-

591.23261

243.1

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

Rti1092-1-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe