CID 9547335

(5z,7e)-(1s,3r)-1-fluoro-9,10-seco-5,7,10(19),16-cholestatetraen-23-yne-3,25-diol

Structural Information

Molecular Formula
C27H37FO2
SMILES
C[C@H](CC#CC(C)(C)O)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)F)O)C
InChI
InChI=1S/C27H37FO2/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(29)17-25(28)19(21)2/h10-12,18,22,24-25,29-30H,2,7-9,13,15-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,24+,25+,27-/m1/s1
InChIKey
NKOYFZVBKCJNED-RQJQXFIZSA-N
Compound name
(1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.27777 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.28505 209.1
[M+Na]+ 435.26699 215.7
[M-H]- 411.27049 209.4
[M+NH4]+ 430.31159 222.0
[M+K]+ 451.24093 203.5
[M+H-H2O]+ 395.27503 197.7
[M+HCOO]- 457.27597 211.4
[M+CH3COO]- 471.29162 226.3
[M+Na-2H]- 433.25244 201.3
[M]+ 412.27722 195.4
[M]- 412.27832 195.4
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.