CID 68122919

[2-[(8s,9r,10s,11s,13s,14s,16s,17r)-9-fluoro-10,13,16-trimethyl-3-oxo-11,17-di(propanoyloxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

Structural Information

Molecular Formula
C31H41FO8
SMILES
CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)OC(=O)CC)C)C)OC(=O)CC
InChI
InChI=1S/C31H41FO8/c1-7-25(35)38-17-23(34)31(40-27(37)9-3)18(4)14-22-21-11-10-19-15-20(33)12-13-28(19,5)30(21,32)24(16-29(22,31)6)39-26(36)8-2/h12-13,15,18,21-22,24H,7-11,14,16-17H2,1-6H3/t18-,21-,22-,24-,28-,29-,30-,31-/m0/s1
InChIKey
MWHBGLRGUXAGHT-DGBYXFBUSA-N
Compound name
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-11,17-di(propanoyloxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

560.27856 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.28584 227.2
[M+Na]+ 583.26778 231.6
[M-H]- 559.27128 229.0
[M+NH4]+ 578.31238 243.6
[M+K]+ 599.24172 229.4
[M+H-H2O]+ 543.27582 222.0
[M+HCOO]- 605.27676 231.8
[M+CH3COO]- 619.29241 254.1
[M+Na-2H]- 581.25323 223.9
[M]+ 560.27801 231.5
[M]- 560.27911 231.5
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