CID 21114703

Ns00045653

Structural Information

Molecular Formula
C24H31FO6
SMILES
C[C@@H](C(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)OC(=O)C)C)O)O
InChI
InChI=1S/C24H31FO6/c1-13(26)20(29)23(30)10-8-17-18-6-5-15-11-16(28)7-9-21(15,3)24(18,25)19(31-14(2)27)12-22(17,23)4/h7,9,11,13,17-19,26,30H,5-6,8,10,12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1
InChIKey
XRJCKPFSAIBXCM-QZIXMDIESA-N
Compound name
[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-17-hydroxy-17-[(2S)-2-hydroxypropanoyl]-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.21048 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.217756 201.1
[M+Na]+ 457.199698 207.4
[M-H]- 433.203204 201.8
[M+NH4]+ 452.244303 221.7
[M+K]+ 473.173638 203.4
[M+H-H2O]+ 417.207740 196.4
[M+HCOO]- 479.208681 205.6
[M+CH3COO]- 493.224331 226.5
[M+Na-2H]- 455.185146 200.3
[M]+ 434.20993142 198.7
[M]- 434.21102858 198.7
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.