CID 52931365

9-oxo-9,11-seco-campest-5-en-3beta,11-diol

Structural Information

Molecular Formula
C28H48O3
SMILES
C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@H]([C@]1(C)CCO)[C@@H]2CC=C3C[C@H](CC[C@@]3(C2=O)C)O
InChI
InChI=1S/C28H48O3/c1-18(2)19(3)7-8-20(4)24-11-12-25(28(24,6)15-16-29)23-10-9-21-17-22(30)13-14-27(21,5)26(23)31/h9,18-20,22-25,29-30H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,27+,28-/m1/s1
InChIKey
IWHGIUPHPWHJHD-LCGGPHJGSA-N
Compound name
(2S,6S,8aS)-2-[(1S,2R,3R)-3-[(2R,5R)-5,6-dimethylheptan-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.36035 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.36763 212.6
[M+Na]+ 455.34957 213.2
[M-H]- 431.35307 214.7
[M+NH4]+ 450.39417 227.7
[M+K]+ 471.32351 208.5
[M+H-H2O]+ 415.35761 207.5
[M+HCOO]- 477.35855 218.4
[M+CH3COO]- 491.37420 231.6
[M+Na-2H]- 453.33502 203.2
[M]+ 432.35980 208.1
[M]- 432.36090 208.1
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.