CID 49767194

(22e)-3beta-fluoro-5alpha-chlorostigmast-22-en-6-one

Structural Information

Molecular Formula
C29H46ClFO
SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)F)C)Cl)C)C(C)C
InChI
InChI=1S/C29H46ClFO/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(32)29(30)17-21(31)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,18-25H,7,10-17H2,1-6H3/b9-8+/t19-,20-,21+,22+,23-,24+,25+,27-,28-,29+/m1/s1
InChIKey
PUWJXJIQEIBOBJ-QKHDKLJISA-N
Compound name
(3S,5R,8S,9S,10R,13R,14S,17R)-5-chloro-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.3221 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.32938 219.2
[M+Na]+ 487.31132 222.2
[M-H]- 463.31482 220.2
[M+NH4]+ 482.35592 239.0
[M+K]+ 503.28526 213.5
[M+H-H2O]+ 447.31936 212.9
[M+HCOO]- 509.32030 216.8
[M+CH3COO]- 523.33595 239.4
[M+Na-2H]- 485.29677 210.3
[M]+ 464.32155 212.9
[M]- 464.32265 212.9
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

No patent data available for this compound.