CID 53394064

Pd051194

Structural Information

Molecular Formula
C22H36O4
SMILES
CCCCC(C)(C)C(C=CC1C=CC(=O)C1CCCCCCC(=O)O)O
InChI
InChI=1S/C22H36O4/c1-4-5-16-22(2,3)20(24)15-13-17-12-14-19(23)18(17)10-8-6-7-9-11-21(25)26/h12-15,17-18,20,24H,4-11,16H2,1-3H3,(H,25,26)
InChIKey
CTQQHQGBBMYJPT-UHFFFAOYSA-N
Compound name
7-[2-(3-hydroxy-4,4-dimethyloct-1-enyl)-5-oxocyclopent-3-en-1-yl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.26135 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.268626 195.8
[M+Na]+ 387.250568 198.0
[M-H]- 363.254074 194.9
[M+NH4]+ 382.295173 208.8
[M+K]+ 403.224508 193.4
[M+H-H2O]+ 347.258610 189.9
[M+HCOO]- 409.259551 210.0
[M+CH3COO]- 423.275201 214.8
[M+Na-2H]- 385.236016 190.5
[M]+ 364.26080142 198.5
[M]- 364.26189858 198.5
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.