PubChemLite - Rti1094-2-1 (C25H30F3N3O2)

Structural Information

Molecular Formula

SMILES

CC(CCCN)NC1=CC(=C(C2=C(C=CN=C12)COC)CC3=CC(=CC=C3)C(F)(F)F)OC

InChI

InChI=1S/C25H30F3N3O2/c1-16(6-5-10-29)31-21-14-22(33-3)20(23-18(15-32-2)9-11-30-24(21)23)13-17-7-4-8-19(12-17)25(26,27)28/h4,7-9,11-12,14,16,31H,5-6,10,13,15,29H2,1-3H3

InChIKey

GZIKKGVQZBFIBS-UHFFFAOYSA-N

Compound name

4-N-[6-methoxy-4-(methoxymethyl)-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]+	462.23628	215.6
[M+Na]+	484.21822	221.5
[M-H]-	460.22172	216.8
[M+NH4]+	479.26282	223.1
[M+K]+	500.19216	215.1
[M+H-H2O]+	444.22626	202.5
[M+HCOO]-	506.22720	230.2
[M+CH3COO]-	520.24285	243.0
[M+Na-2H]-	482.20367	215.1
[M]+	461.22845	215.5
[M]-	461.22955	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.23628

215.6

[M+Na]+

484.21822

221.5

[M-H]-

460.22172

216.8

[M+NH4]+

479.26282

223.1

[M+K]+

500.19216

215.1

[M+H-H2O]+

444.22626

202.5

[M+HCOO]-

506.22720

230.2

[M+CH3COO]-

520.24285

243.0

[M+Na-2H]-

482.20367

215.1

[M]+

461.22845

215.5

[M]-

461.22955

215.5

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

Rti1094-2-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe