CID 9547225

(5z,7e,22e)-(3s)-26,26,26,27,27,27-hexafluoro-9,10-seco-5,7,10(19),22-ergostatetraene-3,25-diol

Structural Information

Molecular Formula
C28H38F6O2
SMILES
C[C@H](/C=C/C(C)C(C(F)(F)F)(C(F)(F)F)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
InChI
InChI=1S/C28H38F6O2/c1-17-8-12-22(35)16-21(17)11-10-20-6-5-15-25(4)23(13-14-24(20)25)18(2)7-9-19(3)26(36,27(29,30)31)28(32,33)34/h7,9-11,18-19,22-24,35-36H,1,5-6,8,12-16H2,2-4H3/b9-7+,20-10+,21-11-/t18-,19?,22+,23-,24+,25-/m1/s1
InChIKey
WIHFNGKRMGPABR-JNCRGLETSA-N
Compound name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-7,7,7-trifluoro-6-hydroxy-5-methyl-6-(trifluoromethyl)hept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

520.2776 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.28488 226.1
[M+Na]+ 543.26682 227.2
[M-H]- 519.27032 220.1
[M+NH4]+ 538.31142 235.3
[M+K]+ 559.24076 218.9
[M+H-H2O]+ 503.27486 217.2
[M+HCOO]- 565.27580 221.1
[M+CH3COO]- 579.29145 239.8
[M+Na-2H]- 541.25227 217.0
[M]+ 520.27705 207.8
[M]- 520.27815 207.8
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.