CID 51041526

Combretanone g

Structural Information

Molecular Formula
C31H50O3
SMILES
C[C@H](C/C=C/C(C)(C)OC)[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/c1-20(10-9-13-26(2,3)34-8)21-11-14-29(7)25-22(32)18-23-27(4,5)24(33)12-15-30(23)19-31(25,30)17-16-28(21,29)6/h9,13,20-23,25,32H,10-12,14-19H2,1-8H3/b13-9+/t20-,21-,22+,23+,25+,28-,29+,30-,31+/m1/s1
InChIKey
PSQJXRKLAZZNHC-OLKLHFONSA-N
Compound name
(1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(E,2R)-6-methoxy-6-methylhept-4-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

1
References

0
Patents

470.376 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.383276 215.6
[M+Na]+ 493.365218 220.5
[M-H]- 469.368724 219.4
[M+NH4]+ 488.409823 232.6
[M+K]+ 509.339158 216.9
[M+H-H2O]+ 453.373260 212.0
[M+HCOO]- 515.374201 215.5
[M+CH3COO]- 529.389851 239.8
[M+Na-2H]- 491.350666 214.4
[M]+ 470.37545142 216.8
[M]- 470.37654858 216.8
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.