CID 131751226

(3b,6b,8b,12a)-8,12-epoxy-7(11)-eremophilene-6-angeloyloxy-8,12-dimethoxy-3-ol

Structural Information

Molecular Formula
C22H34O6
SMILES
C/C=C(\C)/C(=O)OC1C2=C(C(OC2(CC3C1(C(C(CC3)O)C)C)OC)OC)C
InChI
InChI=1S/C22H34O6/c1-8-12(2)19(24)27-18-17-13(3)20(25-6)28-22(17,26-7)11-15-9-10-16(23)14(4)21(15,18)5/h8,14-16,18,20,23H,9-11H2,1-7H3/b12-8+
InChIKey
MEKWGZJWKCYLQM-XYOKQWHBSA-N
Compound name
(6-hydroxy-2,9a-dimethoxy-3,4a,5-trimethyl-2,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-4-yl) (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.23553 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.24281 192.4
[M+Na]+ 417.22475 198.3
[M-H]- 393.22825 196.0
[M+NH4]+ 412.26935 210.2
[M+K]+ 433.19869 197.0
[M+H-H2O]+ 377.23279 188.7
[M+HCOO]- 439.23373 202.2
[M+CH3COO]- 453.24938 223.0
[M+Na-2H]- 415.21020 190.6
[M]+ 394.23498 195.9
[M]- 394.23608 195.9
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.