CID 71751488

(8r,9s,13s,14s,17s)-13-methyl-7-(9-(9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonylsulfinyl)nonyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta(a)phenanthrene-3,17-diol

Structural Information

Molecular Formula
C41H65F5O4S2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F
InChI
InChI=1S/C41H65F5O4S2/c1-39-24-22-35-34-19-18-33(47)30-32(34)29-31(38(35)36(39)20-21-37(39)48)17-12-8-4-2-5-9-13-25-51(49)26-14-10-6-3-7-11-15-27-52(50)28-16-23-40(42,43)41(44,45)46/h18-19,30-31,35-38,47-48H,2-17,20-29H2,1H3/t31?,35-,36+,37+,38-,39+,51?,52?/m1/s1
InChIKey
LIYGRWMJKJPHDO-OJKKUXCPSA-N
Compound name
(8R,9S,13S,14S,17S)-13-methyl-7-[9-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

780.42444 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.43172 281.1
[M+Na]+ 803.41366 276.4
[M-H]- 779.41716 270.1
[M+NH4]+ 798.45826 281.8
[M+K]+ 819.38760 267.3
[M+H-H2O]+ 763.42170 271.3
[M+HCOO]- 825.42264 265.5
[M+CH3COO]- 839.43829 285.8
[M+Na-2H]- 801.39911 272.8
[M]+ 780.42389 281.3
[M]- 780.42499 281.3
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.