CID 9547408

(5e,7e)-(3s)-6-fluoro-9,10-seco-5,7,10(19)-cholestatrien-3-ol

Structural Information

Molecular Formula
C27H43FO
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C(=C/3\C[C@H](CCC3=C)O)\F)C
InChI
InChI=1S/C27H43FO/c1-18(2)8-6-9-20(4)24-13-14-25-21(10-7-15-27(24,25)5)16-26(28)23-17-22(29)12-11-19(23)3/h16,18,20,22,24-25,29H,3,6-15,17H2,1-2,4-5H3/b21-16+,26-23+/t20-,22+,24-,25+,27-/m1/s1
InChIKey
SAIDIROKDGVXPR-IERAOWPBSA-N
Compound name
(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-fluoroethylidene]-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.3298 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.33708 207.9
[M+Na]+ 425.31902 207.4
[M-H]- 401.32252 209.3
[M+NH4]+ 420.36362 222.5
[M+K]+ 441.29296 200.3
[M+H-H2O]+ 385.32706 200.8
[M+HCOO]- 447.32800 213.0
[M+CH3COO]- 461.34365 226.2
[M+Na-2H]- 423.30447 196.2
[M]+ 402.32925 196.8
[M]- 402.33035 196.8
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.