CID 54028411

(3s,8s,9s,10r,13r,14s,17r)-3-hydroxy-10,13-dimethyl-17-[(2r)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

Structural Information

Molecular Formula
C27H37F7O2
SMILES
C[C@H](CCCC(C(F)(F)F)(C(F)(F)F)F)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C27H37F7O2/c1-15(5-4-10-25(28,26(29,30)31)27(32,33)34)18-6-7-19-22-20(9-12-24(18,19)3)23(2)11-8-17(35)13-16(23)14-21(22)36/h14-15,17-20,22,35H,4-13H2,1-3H3/t15-,17+,18-,19+,20+,22+,23+,24-/m1/s1
InChIKey
LDVSGKIVBVZGFK-ZYHFYXLJSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

526.2682 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.27548 211.4
[M+Na]+ 549.25742 211.3
[M+NH4]+ 544.30202 213.5
[M+K]+ 565.23136 206.6
[M-H]- 525.26092 203.6
[M+Na-2H]- 547.24287 207.5
[M]+ 526.26765 208.9
[M]- 526.26875 208.9
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