CID 14634289

128500-67-4

Structural Information

Molecular Formula
C19H28O4
SMILES
CC1(C2CCC34CC(CCC3C2(C(OC1=O)O)C)C5(C4O5)C)C
InChI
InChI=1S/C19H28O4/c1-16(2)11-7-8-19-9-10(18(4)13(19)23-18)5-6-12(19)17(11,3)15(21)22-14(16)20/h10-13,15,21H,5-9H2,1-4H3
InChIKey
JEZFFKVMFCDTRK-UHFFFAOYSA-N
Compound name
8-hydroxy-5,5,9,14-tetramethyl-7,15-dioxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3
Patents

320.19876 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.206036 173.7
[M+Na]+ 343.187978 183.5
[M-H]- 319.191484 179.4
[M+NH4]+ 338.232583 193.4
[M+K]+ 359.161918 182.5
[M+H-H2O]+ 303.196020 169.3
[M+HCOO]- 365.196961 177.5
[M+CH3COO]- 379.212611 183.7
[M+Na-2H]- 341.173426 179.0
[M]+ 320.19821142 176.9
[M]- 320.19930858 176.9
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