CID 13960169

(5z,7e)-(3s)-24,24-difluoro-26,27-dimethyl-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol

Structural Information

Molecular Formula
C29H46F2O2
SMILES
CCC(CC)(C(CC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)(F)F)O
InChI
InChI=1S/C29H46F2O2/c1-6-28(33,7-2)29(30,31)18-16-21(4)25-14-15-26-22(9-8-17-27(25,26)5)11-12-23-19-24(32)13-10-20(23)3/h11-12,21,24-26,32-33H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24+,25-,26+,27-/m1/s1
InChIKey
NATOOCTZNLKFIB-GAVYVFBZSA-N
Compound name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-ethyl-5,5-difluoro-6-hydroxyoctan-2-yl]-7a-methyl-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

1
References

2
Patents

464.3466 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.35388 220.8
[M+Na]+ 487.33582 220.4
[M-H]- 463.33932 219.4
[M+NH4]+ 482.38042 232.5
[M+K]+ 503.30976 212.7
[M+H-H2O]+ 447.34386 214.0
[M+HCOO]- 509.34480 221.8
[M+CH3COO]- 523.36045 233.6
[M+Na-2H]- 485.32127 212.7
[M]+ 464.34605 209.5
[M]- 464.34715 209.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe