CID 131752230

8-angeloylegelolide

Structural Information

Molecular Formula
C19H24O6
SMILES
C/C=C(\C)/C(=O)OC1CC(C2=COC(=C2C3C1C(C(=O)O3)C)C)(C)O
InChI
InChI=1S/C19H24O6/c1-6-9(2)17(20)24-13-7-19(5,22)12-8-23-11(4)15(12)16-14(13)10(3)18(21)25-16/h6,8,10,13-14,16,22H,7H2,1-5H3/b9-6+
InChIKey
UUYOHEAYCPQMKY-RMKNXTFCSA-N
Compound name
(9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.02,6]trideca-1(13),10-dien-7-yl) (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

348.1573 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.16458 177.6
[M+Na]+ 371.14652 184.5
[M-H]- 347.15002 184.7
[M+NH4]+ 366.19112 194.7
[M+K]+ 387.12046 186.0
[M+H-H2O]+ 331.15456 175.8
[M+HCOO]- 393.15550 191.3
[M+CH3COO]- 407.17115 213.2
[M+Na-2H]- 369.13197 176.0
[M]+ 348.15675 179.6
[M]- 348.15785 179.6
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

patents stripe