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 211.7
[M+Na]+ 439.35464 212.3
[M-H]- 415.35814 211.7
[M+NH4]+ 434.39924 229.4
[M+K]+ 455.32858 206.3
[M+H-H2O]+ 399.36268 206.1
[M+HCOO]- 461.36362 213.1
[M+CH3COO]- 475.37927 230.3
[M+Na-2H]- 437.34009 203.6
[M]+ 416.36487 204.5
[M]- 416.36597 204.5
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.