CID 137637693

Chembl4059821

Structural Information

Molecular Formula
C28H48O3
SMILES
C[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/C28H48O3/c1-16(2)17(3)13-24(30)18(4)21-7-8-22-26-23(10-12-28(21,22)6)27(5)11-9-20(29)14-19(27)15-25(26)31/h15-18,20-26,29-31H,7-14H2,1-6H3/t17-,18-,20-,21+,22-,23-,24-,25-,26-,27-,28+/m0/s1
InChIKey
DZOQLATUWUKTGC-PENQLLSASA-N
Compound name
(3S,7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3S,5S)-3-hydroxy-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

1
References

0
Patents

432.36035 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.36763 214.1
[M+Na]+ 455.34957 213.9
[M-H]- 431.35307 212.8
[M+NH4]+ 450.39417 230.3
[M+K]+ 471.32351 208.7
[M+H-H2O]+ 415.35761 209.5
[M+HCOO]- 477.35855 213.1
[M+CH3COO]- 491.37420 231.3
[M+Na-2H]- 453.33502 205.1
[M]+ 432.35980 206.2
[M]- 432.36090 206.2
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.