PubChemLite - Wr251855 (C25H30F3N3O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC2=C1C(=C(C=C2NC(C)CCCN)OC)OCC3=CC(=CC=C3)C(F)(F)F)OC

InChI

InChI=1S/C25H30F3N3O3/c1-15-11-21(33-4)31-23-19(30-16(2)7-6-10-29)13-20(32-3)24(22(15)23)34-14-17-8-5-9-18(12-17)25(26,27)28/h5,8-9,11-13,16,30H,6-7,10,14,29H2,1-4H3

InChIKey

IFAWQHMVNWFHCO-UHFFFAOYSA-N

Compound name

4-N-[2,6-dimethoxy-4-methyl-5-[[3-(trifluoromethyl)phenyl]methoxy]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]+	478.23122	219.4
[M+Na]+	500.21316	225.8
[M-H]-	476.21666	220.9
[M+NH4]+	495.25776	226.4
[M+K]+	516.18710	220.4
[M+H-H2O]+	460.22120	206.2
[M+HCOO]-	522.22214	234.1
[M+CH3COO]-	536.23779	246.5
[M+Na-2H]-	498.19861	218.3
[M]+	477.22339	221.0
[M]-	477.22449	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.23122

219.4

[M+Na]+

500.21316

225.8

[M-H]-

476.21666

220.9

[M+NH4]+

495.25776

226.4

[M+K]+

516.18710

220.4

[M+H-H2O]+

460.22120

206.2

[M+HCOO]-

522.22214

234.1

[M+CH3COO]-

536.23779

246.5

[M+Na-2H]-

498.19861

218.3

[M]+

477.22339

221.0

[M]-

477.22449

221.0

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

Wr251855

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe