CID 591238

Olivetoric acid

Structural Information

Molecular Formula
C26H32O8
SMILES
CCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C=C(C=C2O)O)CC(=O)CCCCC)O)C(=O)O
InChI
InChI=1S/C26H32O8/c1-3-5-7-9-16-13-20(15-22(30)23(16)25(31)32)34-26(33)24-17(12-19(28)14-21(24)29)11-18(27)10-8-6-4-2/h12-15,28-30H,3-11H2,1-2H3,(H,31,32)
InChIKey
VZPLPGICHZXOCQ-UHFFFAOYSA-N
Compound name
4-[2,4-dihydroxy-6-(2-oxoheptyl)benzoyl]oxy-2-hydroxy-6-pentylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

16
Patents

472.20972 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.216996 212.6
[M+Na]+ 495.198938 216.1
[M-H]- 471.202444 213.4
[M+NH4]+ 490.243543 217.8
[M+K]+ 511.172878 212.6
[M+H-H2O]+ 455.206980 203.9
[M+HCOO]- 517.207921 225.6
[M+CH3COO]- 531.223571 232.9
[M+Na-2H]- 493.184386 205.6
[M]+ 472.20917142 218.3
[M]- 472.21026858 218.3
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