CID 6480840

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

Structural Information

Molecular Formula
C29H26F5N3O3
SMILES
COC1=C(C=C(C=C1)C(F)(F)F)N2C(C3=C(C(=CC=C3)F)N=C2C4CCN(CC4)C5=CC=C(C=C5)F)CC(=O)O
InChI
InChI=1S/C29H26F5N3O3/c1-40-25-10-5-18(29(32,33)34)15-24(25)37-23(16-26(38)39)21-3-2-4-22(31)27(21)35-28(37)17-11-13-36(14-12-17)20-8-6-19(30)7-9-20/h2-10,15,17,23H,11-14,16H2,1H3,(H,38,39)
InChIKey
ZUSGXQQBSABOIN-UHFFFAOYSA-N
Compound name
2-[8-fluoro-2-[1-(4-fluorophenyl)piperidin-4-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

559.18945 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.19673 240.5
[M+Na]+ 582.17867 246.8
[M-H]- 558.18217 241.4
[M+NH4]+ 577.22327 240.0
[M+K]+ 598.15261 237.4
[M+H-H2O]+ 542.18671 222.0
[M+HCOO]- 604.18765 242.4
[M+CH3COO]- 618.20330 251.9
[M+Na-2H]- 580.16412 234.7
[M]+ 559.18890 232.0
[M]- 559.19000 232.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe