CID 165364905

Dtxsid301036390

Structural Information

Molecular Formula
C27H35FO4
SMILES
CCCCC(=O)OCC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC=C3[C@H]2C[C@@H](C4=CC(=O)C=C[C@]34C)F)C)C
InChI
InChI=1S/C27H35FO4/c1-5-6-7-24(31)32-15-23(30)25-16(2)12-20-18-14-22(28)21-13-17(29)8-10-26(21,3)19(18)9-11-27(20,25)4/h8-10,13,16,18,20,22,25H,5-7,11-12,14-15H2,1-4H3/t16-,18-,20+,22+,25-,26-,27+/m1/s1
InChIKey
WACXOEDXMVDKSB-OGNBREDRSA-N
Compound name
[2-[(6S,8S,10R,13S,14S,16R,17S)-6-fluoro-10,13,16-trimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.25192 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.25920 209.3
[M+Na]+ 465.24114 214.9
[M-H]- 441.24464 212.3
[M+NH4]+ 460.28574 227.4
[M+K]+ 481.21508 209.1
[M+H-H2O]+ 425.24918 201.9
[M+HCOO]- 487.25012 218.0
[M+CH3COO]- 501.26577 235.5
[M+Na-2H]- 463.22659 205.1
[M]+ 442.25137 209.0
[M]- 442.25247 209.0
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.