PubChemLite - 2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[1-(m-tolyl)-4-piperidyl]-4h-quinazolin-4-yl]acetic acid (C30H29F4N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H29F4N3O3/c1-18-5-3-6-21(15-18)36-13-11-19(12-14-36)29-35-28-22(7-4-8-23(28)31)24(17-27(38)39)37(29)25-16-20(30(32,33)34)9-10-26(25)40-2/h3-10,15-16,19,24H,11-14,17H2,1-2H3,(H,38,39)

InChIKey

IYHGNICEALQUMP-UHFFFAOYSA-N

Compound name

2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[1-(3-methylphenyl)piperidin-4-yl]-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]+	556.22178	241.3
[M+Na]+	578.20372	247.0
[M-H]-	554.20722	243.3
[M+NH4]+	573.24832	240.9
[M+K]+	594.17766	238.0
[M+H-H2O]+	538.21176	223.5
[M+HCOO]-	600.21270	243.8
[M+CH3COO]-	614.22835	252.2
[M+Na-2H]-	576.18917	235.6
[M]+	555.21395	234.0
[M]-	555.21505	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.22178

241.3

[M+Na]+

578.20372

247.0

[M-H]-

554.20722

243.3

[M+NH4]+

573.24832

240.9

[M+K]+

594.17766

238.0

[M+H-H2O]+

538.21176

223.5

[M+HCOO]-

600.21270

243.8

[M+CH3COO]-

614.22835

252.2

[M+Na-2H]-

576.18917

235.6

[M]+

555.21395

234.0

[M]-

555.21505

234.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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