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]+ 471.38328 215.6
[M+Na]+ 493.36522 220.5
[M-H]- 469.36872 219.4
[M+NH4]+ 488.40982 232.6
[M+K]+ 509.33916 216.9
[M+H-H2O]+ 453.37326 212.0
[M+HCOO]- 515.37420 215.5
[M+CH3COO]- 529.38985 239.8
[M+Na-2H]- 491.35067 214.4
[M]+ 470.37545 216.8
[M]- 470.37655 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.