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]+ 395.242806 192.4
[M+Na]+ 417.224748 198.3
[M-H]- 393.228254 196.0
[M+NH4]+ 412.269353 210.2
[M+K]+ 433.198688 197.0
[M+H-H2O]+ 377.232790 188.7
[M+HCOO]- 439.233731 202.2
[M+CH3COO]- 453.249381 223.0
[M+Na-2H]- 415.210196 190.6
[M]+ 394.23498142 195.9
[M]- 394.23607858 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.