CID 157009847

(3s,7s,10r,13r)-17-[(2r,5r)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,7-diol

Structural Information

Molecular Formula
C28H48O2
SMILES
C[C@H](CC[C@@H](C)C(C)C)C1CCC2[C@@]1(CCC3C2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C
InChI
InChI=1S/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h16-19,21-26,29-30H,7-15H2,1-6H3/t18-,19-,21+,22?,23?,24?,25-,26?,27+,28-/m1/s1
InChIKey
QZTNWQQTEVRSMC-LVCDOHBPSA-N
Compound name
(3S,7S,10R,13R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.36542 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.37270 209.6
[M+Na]+ 439.35464 215.6
[M+NH4]+ 434.39924 220.4
[M+K]+ 455.32858 207.1
[M-H]- 415.35814 210.9
[M+Na-2H]- 437.34009 208.3
[M]+ 416.36487 210.9
[M]- 416.36597 210.9
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.