PubChemLite - 2-[8-fluoro-2-[1-(4-fluoro-3-methyl-phenyl)-4-piperidyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4h-quinazolin-4-yl]acetic acid (C30H28F5N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)N2CCC(CC2)C3=NC4=C(C=CC=C4F)C(N3C5=C(C=CC(=C5)C(F)(F)F)OC)CC(=O)O)F

InChI

InChI=1S/C30H28F5N3O3/c1-17-14-20(7-8-22(17)31)37-12-10-18(11-13-37)29-36-28-21(4-3-5-23(28)32)24(16-27(39)40)38(29)25-15-19(30(33,34)35)6-9-26(25)41-2/h3-9,14-15,18,24H,10-13,16H2,1-2H3,(H,39,40)

InChIKey

RRFIQBRDWYGNRE-UHFFFAOYSA-N

Compound name

2-[8-fluoro-2-[1-(4-fluoro-3-methylphenyl)piperidin-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic 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]+	574.21238	246.0
[M+Na]+	596.19432	252.6
[M-H]-	572.19782	247.0
[M+NH4]+	591.23892	245.1
[M+K]+	612.16826	243.2
[M+H-H2O]+	556.20236	227.5
[M+HCOO]-	618.20330	247.4
[M+CH3COO]-	632.21895	256.0
[M+Na-2H]-	594.17977	238.9
[M]+	573.20455	238.2
[M]-	573.20565	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.21238

246.0

[M+Na]+

596.19432

252.6

[M-H]-

572.19782

247.0

[M+NH4]+

591.23892

245.1

[M+K]+

612.16826

243.2

[M+H-H2O]+

556.20236

227.5

[M+HCOO]-

618.20330

247.4

[M+CH3COO]-

632.21895

256.0

[M+Na-2H]-

594.17977

238.9

[M]+

573.20455

238.2

[M]-

573.20565

238.2

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

2-[8-fluoro-2-[1-(4-fluoro-3-methyl-phenyl)-4-piperidyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4h-quinazolin-4-yl]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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