CID 9547414

(5z,7e,10z)-(1s,3r)-19-fluoro-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol

Structural Information

Molecular Formula
C27H43FO2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](\C3=C/F)O)O)C
InChI
InChI=1S/C27H43FO2/c1-18(2)7-5-8-19(3)24-12-13-25-20(9-6-14-27(24,25)4)10-11-21-15-22(29)16-26(30)23(21)17-28/h10-11,17-19,22,24-26,29-30H,5-9,12-16H2,1-4H3/b20-10+,21-11-,23-17-/t19-,22-,24-,25+,26+,27-/m1/s1
InChIKey
SDBKJGWYBRQPAF-HMEPYFIVSA-N
Compound name
(1R,3S,4Z,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-(fluoromethylidene)cyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.3247 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.33198 211.0
[M+Na]+ 441.31392 211.3
[M-H]- 417.31742 211.4
[M+NH4]+ 436.35852 224.8
[M+K]+ 457.28786 203.6
[M+H-H2O]+ 401.32196 204.3
[M+HCOO]- 463.32290 215.9
[M+CH3COO]- 477.33855 225.8
[M+Na-2H]- 439.29937 199.8
[M]+ 418.32415 200.6
[M]- 418.32525 200.6
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.