CID 73324258

Chebi:181773

Structural Information

Molecular Formula
C19H28O4
SMILES
CC1(CC2C1CCC3(CCC4C2(C3)OC(=O)CC4C(=O)O)C)C
InChI
InChI=1S/C19H28O4/c1-17(2)9-14-13(17)5-7-18(3)6-4-12-11(16(21)22)8-15(20)23-19(12,14)10-18/h11-14H,4-10H2,1-3H3,(H,21,22)
InChIKey
QKVNMVAISCKGFO-UHFFFAOYSA-N
Compound name
9,13,13-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.01,6.012,15]hexadecane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.19876 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.206036 176.8
[M+Na]+ 343.187978 180.5
[M-H]- 319.191484 181.5
[M+NH4]+ 338.232583 190.8
[M+K]+ 359.161918 181.4
[M+H-H2O]+ 303.196020 169.5
[M+HCOO]- 365.196961 183.0
[M+CH3COO]- 379.212611 211.9
[M+Na-2H]- 341.173426 179.7
[M]+ 320.19821142 179.6
[M]- 320.19930858 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

No patent data available for this compound.