CID 85161954

3b-hydroxy-6b-(3-chloro-2-hydroxy-2-methylbutanoyloxy)-7(11)-eremophilen-12,8b-olide

Structural Information

Molecular Formula
C20H29ClO6
SMILES
CC1C(CCC2C1(C(C3=C(C(=O)OC3C2)C)OC(=O)C(C)(C(C)Cl)O)C)O
InChI
InChI=1S/C20H29ClO6/c1-9-15-14(26-17(9)23)8-12-6-7-13(22)10(2)19(12,4)16(15)27-18(24)20(5,25)11(3)21/h10-14,16,22,25H,6-8H2,1-5H3
InChIKey
GDXCVSFALPNRCV-UHFFFAOYSA-N
Compound name
(6-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-4-yl) 3-chloro-2-hydroxy-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.16525 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.17253 191.0
[M+Na]+ 423.15447 197.3
[M-H]- 399.15797 193.6
[M+NH4]+ 418.19907 206.8
[M+K]+ 439.12841 194.6
[M+H-H2O]+ 383.16251 189.0
[M+HCOO]- 445.16345 194.2
[M+CH3COO]- 459.17910 220.1
[M+Na-2H]- 421.13992 189.5
[M]+ 400.16470 193.5
[M]- 400.16580 193.5
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

No patent data available for this compound.