CID 46854655

865231-46-5

Structural Information

Molecular Formula
C26H21F3O3
SMILES
CC#C[C@@H](CC(=O)O)C1=CC=C(C=C1)OCC2=CC(=CC=C2)C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C26H21F3O3/c1-2-4-21(16-25(30)31)20-9-13-24(14-10-20)32-17-18-5-3-6-22(15-18)19-7-11-23(12-8-19)26(27,28)29/h3,5-15,21H,16-17H2,1H3,(H,30,31)/t21-/m0/s1
InChIKey
ZOPNBMMVVZRSGH-NRFANRHFSA-N
Compound name
(3S)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

139
Patents

438.1443 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.15158 206.8
[M+Na]+ 461.13352 217.8
[M+NH4]+ 456.17812 207.6
[M+K]+ 477.10746 206.9
[M-H]- 437.13702 198.8
[M+Na-2H]- 459.11897 209.0
[M]+ 438.14375 205.3
[M]- 438.14485 205.3
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