CID 10950690

(22r,23r)-3beta-fluoro-22,23-dihydroxystigmastan-6-one

Structural Information

Molecular Formula
C29H49FO3
SMILES
CC[C@H]([C@H]([C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4[C@@]3(CC[C@@H](C4)F)C)C)O)O)C(C)C
InChI
InChI=1S/C29H49FO3/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,32-33H,7-15H2,1-6H3/t17-,18-,19-,20-,21+,22-,23-,24?,26+,27+,28+,29+/m0/s1
InChIKey
ALUNDAVDMGNQLQ-KMSSYWAFSA-N
Compound name
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-fluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

464.36658 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.37386 220.9
[M+Na]+ 487.35580 219.7
[M-H]- 463.35930 218.7
[M+NH4]+ 482.40040 236.0
[M+K]+ 503.32974 214.7
[M+H-H2O]+ 447.36384 215.5
[M+HCOO]- 509.36478 217.6
[M+CH3COO]- 523.38043 239.5
[M+Na-2H]- 485.34125 209.2
[M]+ 464.36603 211.1
[M]- 464.36713 211.1
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.