CID 102407962

Ns00134190

Structural Information

Molecular Formula
C27H23F7O2
SMILES
CCC[C@H]1CC[C@@H](OC1)C2=CC=C(C=C2)C3=CC(=C(C(=C3)F)C(OC4=CC(=C(C(=C4)F)F)F)(F)F)F
InChI
InChI=1S/C27H23F7O2/c1-2-3-15-4-9-24(35-14-15)17-7-5-16(6-8-17)18-10-20(28)25(21(29)11-18)27(33,34)36-19-12-22(30)26(32)23(31)13-19/h5-8,10-13,15,24H,2-4,9,14H2,1H3/t15-,24+/m0/s1
InChIKey
FPBFSPUIZMRERG-IZHWHUGBSA-N
Compound name
(2R,5S)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.1586 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.16588 226.9
[M+Na]+ 535.14782 235.6
[M-H]- 511.15132 230.9
[M+NH4]+ 530.19242 231.7
[M+K]+ 551.12176 228.0
[M+H-H2O]+ 495.15586 209.5
[M+HCOO]- 557.15680 234.8
[M+CH3COO]- 571.17245 246.0
[M+Na-2H]- 533.13327 220.3
[M]+ 512.15805 219.0
[M]- 512.15915 219.0
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

No patent data available for this compound.