CID 102180

1895-19-8

Structural Information

Molecular Formula
C22H29FO3
SMILES
C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)C(=O)C
InChI
InChI=1S/C22H29FO3/c1-12-9-18-16-6-5-15(13(2)24)20(16,3)11-19(26)22(18,23)21(4)8-7-14(25)10-17(12)21/h7-8,10,12,15-16,18-19,26H,5-6,9,11H2,1-4H3/t12-,15+,16-,18-,19-,20+,21-,22-/m0/s1
InChIKey
ZHGQAFTZDPRKBI-ORKYMPNQSA-N
Compound name
(6S,8S,9R,10S,11S,13S,14S,17S)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.21008 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.21736 185.9
[M+Na]+ 383.19930 194.0
[M-H]- 359.20280 188.6
[M+NH4]+ 378.24390 209.0
[M+K]+ 399.17324 187.8
[M+H-H2O]+ 343.20734 179.8
[M+HCOO]- 405.20828 194.1
[M+CH3COO]- 419.22393 217.2
[M+Na-2H]- 381.18475 185.1
[M]+ 360.20953 181.4
[M]- 360.21063 181.4
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.