CID 52939724

Jnj-40418677

Structural Information

Molecular Formula
C26H22F6O2
SMILES
CC(C)C[C@@H](C1=CC(=CC(=C1)C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)C(F)(F)F)C(=O)O
InChI
InChI=1S/C26H22F6O2/c1-15(2)11-23(24(33)34)20-13-18(16-3-7-21(8-4-16)25(27,28)29)12-19(14-20)17-5-9-22(10-6-17)26(30,31)32/h3-10,12-15,23H,11H2,1-2H3,(H,33,34)/t23-/m0/s1
InChIKey
RQOWDDLKGBMJFX-QHCPKHFHSA-N
Compound name
(2S)-2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

26
Patents

480.1524 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.15968 210.3
[M+Na]+ 503.14162 216.0
[M+NH4]+ 498.18622 211.3
[M+K]+ 519.11556 211.0
[M-H]- 479.14512 206.1
[M+Na-2H]- 501.12707 211.8
[M]+ 480.15185 209.6
[M]- 480.15295 209.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe