CID 73014114

Bxl 219

Structural Information

Molecular Formula
C26H34F6O3
SMILES
C[C@H](C/C=C\C(C(F)(F)F)(C(F)(F)F)O)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@@H](C[C@H](C3)O)O)C
InChI
InChI=1S/C26H34F6O3/c1-16(5-3-12-24(35,25(27,28)29)26(30,31)32)21-9-10-22-18(6-4-11-23(21,22)2)8-7-17-13-19(33)15-20(34)14-17/h3,7-9,12,16,19-20,22,33-35H,4-6,10-11,13-15H2,1-2H3/b12-3-,18-8+/t16-,19+,20+,22+,23-/m1/s1
InChIKey
MCDFCBSAKWEQJL-JIPURMHISA-N
Compound name
(1S,3S)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[(Z,2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

508.2412 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.24848 222.1
[M+Na]+ 531.23042 224.4
[M-H]- 507.23392 215.5
[M+NH4]+ 526.27502 231.3
[M+K]+ 547.20436 216.3
[M+H-H2O]+ 491.23846 213.2
[M+HCOO]- 553.23940 218.7
[M+CH3COO]- 567.25505 233.5
[M+Na-2H]- 529.21587 215.8
[M]+ 508.24065 205.5
[M]- 508.24175 205.5
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

No patent data available for this compound.