CID 72799744

Acetyloxy)-7-[9-[(4,4,5,5,5-pentafluoropentyl)thio]nonyl]estr-4-en-3-one

Structural Information

Molecular Formula
C34H51F5O3S
SMILES
CC(=O)OC1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34)CCCCCCCCCSCCCC(C(F)(F)F)(F)F)C
InChI
InChI=1S/C34H51F5O3S/c1-23(40)42-30-15-14-29-31-24(21-25-22-26(41)12-13-27(25)28(31)16-18-32(29,30)2)11-8-6-4-3-5-7-9-19-43-20-10-17-33(35,36)34(37,38)39/h22,24,27-31H,3-21H2,1-2H3
InChIKey
VAFUQFCTCUWBQD-UHFFFAOYSA-N
Compound name
[13-methyl-3-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.3479 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.35518 258.7
[M+Na]+ 657.33712 257.9
[M-H]- 633.34062 252.6
[M+NH4]+ 652.38172 266.8
[M+K]+ 673.31106 250.1
[M+H-H2O]+ 617.34516 248.1
[M+HCOO]- 679.34610 250.8
[M+CH3COO]- 693.36175 266.4
[M+Na-2H]- 655.32257 249.7
[M]+ 634.34735 254.5
[M]- 634.34845 254.5
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.