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
2
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 231.2
[M+Na]+ 549.25742 235.7
[M-H]- 525.26092 224.3
[M+NH4]+ 544.30202 245.0
[M+K]+ 565.23136 228.1
[M+H-H2O]+ 509.26546 221.0
[M+HCOO]- 571.26640 224.9
[M+CH3COO]- 585.28205 245.4
[M+Na-2H]- 547.24287 226.5
[M]+ 526.26765 216.6
[M]- 526.26875 216.6
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