CID 45107312

1202575-67-4

Structural Information

Molecular Formula
C21H21F3O4
SMILES
CCO[C@@H](CC(=O)O)C1=CC=C(C=C1)O[C@@H]2CCC3=C2C=CC=C3C(F)(F)F
InChI
InChI=1S/C21H21F3O4/c1-2-27-19(12-20(25)26)13-6-8-14(9-7-13)28-18-11-10-15-16(18)4-3-5-17(15)21(22,23)24/h3-9,18-19H,2,10-12H2,1H3,(H,25,26)/t18-,19+/m1/s1
InChIKey
YHLQVQKZDZYMIP-MOPGFXCFSA-N
Compound name
(3S)-3-ethoxy-3-[4-[[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

394.1392 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.14648 191.5
[M+Na]+ 417.12842 197.3
[M-H]- 393.13192 193.4
[M+NH4]+ 412.17302 204.5
[M+K]+ 433.10236 192.8
[M+H-H2O]+ 377.13646 181.8
[M+HCOO]- 439.13740 205.1
[M+CH3COO]- 453.15305 218.6
[M+Na-2H]- 415.11387 189.7
[M]+ 394.13865 190.3
[M]- 394.13975 190.3
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