CID 11004815

Chembl468237

Structural Information

Molecular Formula
C29H50O3
SMILES
CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)O)C(C)C
InChI
InChI=1S/C29H50O3/c1-7-19(17(2)3)14-25(31)18(4)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(30)15-20(28)16-26(27)32/h16-19,21-27,30-32H,7-15H2,1-6H3/t18-,19+,21-,22+,23-,24-,25+,26+,27-,28-,29+/m0/s1
InChIKey
NZSAHCYFUVNLPX-VYNSOXFUSA-N
Compound name
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-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
2
Annotation Hits

1
References

2
Patents

446.376 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.38328 218.4
[M+Na]+ 469.36522 217.7
[M-H]- 445.36872 216.8
[M+NH4]+ 464.40982 234.0
[M+K]+ 485.33916 212.4
[M+H-H2O]+ 429.37326 213.7
[M+HCOO]- 491.37420 217.1
[M+CH3COO]- 505.38985 234.1
[M+Na-2H]- 467.35067 208.9
[M]+ 446.37545 210.8
[M]- 446.37655 210.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.