CID 14021261

111545-48-3

Structural Information

Molecular Formula
C17H24O6
SMILES
CC1CCCC2(C(O2)C(C3C(C1OC(=O)C)OC(=O)C3=C)O)C
InChI
InChI=1S/C17H24O6/c1-8-6-5-7-17(4)15(23-17)12(19)11-9(2)16(20)22-14(11)13(8)21-10(3)18/h8,11-15,19H,2,5-7H2,1,3-4H3
InChIKey
ZZIWIHVMLLHIPS-UHFFFAOYSA-N
Compound name
(2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl) acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

324.1573 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.16458 167.0
[M+Na]+ 347.14652 176.3
[M-H]- 323.15002 170.7
[M+NH4]+ 342.19112 177.3
[M+K]+ 363.12046 176.2
[M+H-H2O]+ 307.15456 167.9
[M+HCOO]- 369.15550 177.8
[M+CH3COO]- 383.17115 206.5
[M+Na-2H]- 345.13197 167.4
[M]+ 324.15675 170.2
[M]- 324.15785 170.2
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

patents stripe