CID 132962

3-hhceo

Structural Information

Molecular Formula
C27H37F7O2
SMILES
C[C@H](CCCC(C(F)(F)F)(C(F)(F)F)F)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O
InChI
InChI=1S/C27H37F7O2/c1-15(5-4-10-25(28,26(29,30)31)27(32,33)34)20-14-21(36)22-18-7-6-16-13-17(35)8-11-23(16,2)19(18)9-12-24(20,22)3/h15-17,19-20,35H,4-14H2,1-3H3/t15-,16+,17+,19+,20-,23+,24-/m1/s1
InChIKey
CBABDIQZPIMJTP-HSZKHUOXSA-N
Compound name
(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

526.2682 Da
Monoisotopic Mass

7.8
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

literature stripe

Patent stripe

patents stripe