CID 51041312

Combretanone e

Structural Information

Molecular Formula
C31H50O3
SMILES
C[C@H](CCC(C)(C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)O)C)C
InChI
InChI=1S/C31H50O3/c1-19(2)29(8,34)13-9-20(3)21-10-12-28(7)25-22(32)17-23-26(4,5)24(33)11-14-30(23)18-31(25,30)16-15-27(21,28)6/h20-23,25,32,34H,1,9-18H2,2-8H3/t20-,21-,22+,23+,25+,27-,28+,29?,30-,31+/m1/s1
InChIKey
DYFQGNVJYMAFHT-XPZPHRGNSA-N
Compound name
(1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R)-5-hydroxy-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.376 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.38328 213.3
[M+Na]+ 493.36522 217.6
[M-H]- 469.36872 215.9
[M+NH4]+ 488.40982 229.6
[M+K]+ 509.33916 214.0
[M+H-H2O]+ 453.37326 211.1
[M+HCOO]- 515.37420 210.9
[M+CH3COO]- 529.38985 239.2
[M+Na-2H]- 491.35067 211.3
[M]+ 470.37545 212.7
[M]- 470.37655 212.7
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.