CID 45359478

(1,9,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1h-benzo[e][2]benzofuran-5-yl) hexanoate

Structural Information

Molecular Formula
C21H34O6
SMILES
CCCCCC(=O)OC1C=C2COC(C2(C3(C1C(CCC3O)(C)C)C)O)O
InChI
InChI=1S/C21H34O6/c1-5-6-7-8-16(23)27-14-11-13-12-26-18(24)21(13,25)20(4)15(22)9-10-19(2,3)17(14)20/h11,14-15,17-18,22,24-25H,5-10,12H2,1-4H3
InChIKey
GFMGOVRWOOAPMN-UHFFFAOYSA-N
Compound name
(1,9,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.23553 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.242806 190.1
[M+Na]+ 405.224748 195.9
[M-H]- 381.228254 191.0
[M+NH4]+ 400.269353 208.8
[M+K]+ 421.198688 193.4
[M+H-H2O]+ 365.232790 187.0
[M+HCOO]- 427.233731 198.1
[M+CH3COO]- 441.249381 214.5
[M+Na-2H]- 403.210196 191.1
[M]+ 382.23498142 191.4
[M]- 382.23607858 191.4
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.