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

literature stripe

Patent stripe

patents stripe