CID 6451130

Orevactaene

Structural Information

Molecular Formula
C34H44O10
SMILES
CCC(C)CC(C)/C=C(/C=C(\C)/C=C/C=C/C=C/C=C/C=C/C1=CC2=C([C@@H]([C@H]([C@@H](O2)C(C(CO)O)O)O)O)C(=O)O1)\C(=O)O
InChI
InChI=1S/C34H44O10/c1-5-21(2)16-23(4)18-24(33(40)41)17-22(3)14-12-10-8-6-7-9-11-13-15-25-19-27-28(34(42)43-25)30(38)31(39)32(44-27)29(37)26(36)20-35/h6-15,17-19,21,23,26,29-32,35-39H,5,16,20H2,1-4H3,(H,40,41)/b7-6+,10-8+,11-9+,14-12+,15-13+,22-17+,24-18-/t21?,23?,26?,29?,30-,31+,32-/m0/s1
InChIKey
GDSQFNQIWJCATH-PHOXTJPWSA-N
Compound name
(2Z,3E,5E,7E,9E,11E,13E)-14-[(2R,3R,4S)-3,4-dihydroxy-5-oxo-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyrano[3,2-c]pyran-7-yl]-2-(2,4-dimethylhexylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

20
Patents

612.29346 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.30074 250.4
[M+Na]+ 635.28268 247.8
[M-H]- 611.28618 226.1
[M+NH4]+ 630.32728 226.3
[M+K]+ 651.25662 244.1
[M+H-H2O]+ 595.29072 243.1
[M+HCOO]- 657.29166 230.2
[M+CH3COO]- 671.30731 256.7
[M+Na-2H]- 633.26813 236.6
[M]+ 612.29291 216.1
[M]- 612.29401 216.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.