CID 10552756

(22r,23r)-5alpha-fluoro-3beta,22,23-trihydroxystigmastan-6-one

Structural Information

Molecular Formula
C29H49FO4
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)[C@@]4([C@@]3(CC[C@@H](C4)O)C)F)C)O)O)C(C)C
InChI
InChI=1S/C29H49FO4/c1-7-19(16(2)3)26(34)25(33)17(4)21-8-9-22-20-14-24(32)29(30)15-18(31)10-13-28(29,6)23(20)11-12-27(21,22)5/h16-23,25-26,31,33-34H,7-15H2,1-6H3/t17-,18-,19-,20-,21+,22-,23-,25+,26+,27+,28+,29-/m0/s1
InChIKey
JUHBWZRGFUXAHD-VGEPHDSWSA-N
Compound name
(3S,5R,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-fluoro-3-hydroxy-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

480.36148 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.36876 222.5
[M+Na]+ 503.35070 222.1
[M-H]- 479.35420 219.3
[M+NH4]+ 498.39530 238.3
[M+K]+ 519.32464 217.5
[M+H-H2O]+ 463.35874 218.3
[M+HCOO]- 525.35968 218.0
[M+CH3COO]- 539.37533 239.2
[M+Na-2H]- 501.33615 212.5
[M]+ 480.36093 213.4
[M]- 480.36203 213.4
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.