CID 24843124

Pregn-5-ene-3,20-diol, 21-(2-hydroxy-1,1,1,3,3,3-hexafluoro-2-propyl)-

Structural Information

Molecular Formula
C24H34F6O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(CC(C(F)(F)F)(C(F)(F)F)O)O)CC=C4[C@@]3(CCC(C4)O)C
InChI
InChI=1S/C24H34F6O3/c1-20-9-7-14(31)11-13(20)3-4-15-16-5-6-18(21(16,2)10-8-17(15)20)19(32)12-22(33,23(25,26)27)24(28,29)30/h3,14-19,31-33H,4-12H2,1-2H3/t14?,15-,16-,17-,18+,19?,20-,21-/m0/s1
InChIKey
OHKBOEWLASAFLW-DRPHTYIMSA-N
Compound name
4,4,4-trifluoro-1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(trifluoromethyl)butane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.2412 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.24848 218.4
[M+Na]+ 507.23042 222.0
[M-H]- 483.23392 210.4
[M+NH4]+ 502.27502 232.4
[M+K]+ 523.20436 215.4
[M+H-H2O]+ 467.23846 210.2
[M+HCOO]- 529.23940 211.3
[M+CH3COO]- 543.25505 231.7
[M+Na-2H]- 505.21587 216.4
[M]+ 484.24065 202.7
[M]- 484.24175 202.7
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