CID 9547284

(5z,7e)-(3s)-26,26,26-trifluoro-27-nor-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol

Structural Information

Molecular Formula
C26H39F3O2
SMILES
C[C@H](CCCC(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/C26H39F3O2/c1-17-9-12-21(30)16-20(17)11-10-19-7-5-15-25(3)22(13-14-23(19)25)18(2)6-4-8-24(31)26(27,28)29/h10-11,18,21-24,30-31H,1,4-9,12-16H2,2-3H3/b19-10+,20-11-/t18-,21+,22-,23+,24?,25-/m1/s1
InChIKey
QZGLVEKNRHZOIB-PXKDVQFDSA-N
Compound name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxyheptan-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

0
Patents

440.29022 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.29750 212.9
[M+Na]+ 463.27944 213.3
[M-H]- 439.28294 210.6
[M+NH4]+ 458.32404 225.4
[M+K]+ 479.25338 205.6
[M+H-H2O]+ 423.28748 205.0
[M+HCOO]- 485.28842 214.5
[M+CH3COO]- 499.30407 227.2
[M+Na-2H]- 461.26489 203.0
[M]+ 440.28967 199.1
[M]- 440.29077 199.1
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.