CID 12960897

24356-48-7

Structural Information

Molecular Formula
C29H33FO6
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C5=CC=CC=C5)O)C)O)F)C
InChI
InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(31)11-12-26(19,2)28(21,30)23(32)15-27(22,3)29(17,35)24(33)16-36-25(34)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,32,35H,9-10,13,15-16H2,1-3H3/t17-,21-,22-,23-,26-,27-,28-,29-/m0/s1
InChIKey
ZKSINCBYLYPTFL-YCUXZELOSA-N
Compound name
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

496.2261 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.23338 218.9
[M+Na]+ 519.21532 225.3
[M-H]- 495.21882 222.7
[M+NH4]+ 514.25992 236.5
[M+K]+ 535.18926 219.9
[M+H-H2O]+ 479.22336 210.6
[M+HCOO]- 541.22430 224.0
[M+CH3COO]- 555.23995 237.5
[M+Na-2H]- 517.20077 217.4
[M]+ 496.22555 216.4
[M]- 496.22665 216.4
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

patents stripe