CID 9547470

(5z,7e)-(1s,3r,11s)-11-(fluoromethyl)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C28H45FO3
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(C[C@H](C/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)CF)C
InChI
InChI=1S/C28H45FO3/c1-18(7-6-12-27(3,4)32)24-10-11-25-22(13-20(17-29)16-28(24,25)5)9-8-21-14-23(30)15-26(31)19(21)2/h8-9,18,20,23-26,30-32H,2,6-7,10-17H2,1,3-5H3/b21-8-,22-9+/t18-,20+,23-,24-,25+,26+,28-/m1/s1
InChIKey
BYOKWYHYUFNMOU-UUKKMLSSSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,6S,7aR)-6-(fluoromethyl)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.33527 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.34255 216.3
[M+Na]+ 471.32449 217.1
[M-H]- 447.32799 215.6
[M+NH4]+ 466.36909 228.5
[M+K]+ 487.29843 209.4
[M+H-H2O]+ 431.33253 210.8
[M+HCOO]- 493.33347 218.9
[M+CH3COO]- 507.34912 230.2
[M+Na-2H]- 469.30994 206.8
[M]+ 448.33472 206.8
[M]- 448.33582 206.8
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.