CID 131750966

Adhumulinic acid

Structural Information

Molecular Formula
C15H22O4
SMILES
CCC(C)C(=O)C1C(=O)C(C(C1=O)O)CC=C(C)C
InChI
InChI=1S/C15H22O4/c1-5-9(4)12(16)11-13(17)10(7-6-8(2)3)14(18)15(11)19/h6,9-11,14,18H,5,7H2,1-4H3
InChIKey
XMZNDMLSWVBOKQ-UHFFFAOYSA-N
Compound name
4-hydroxy-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

266.1518 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.15908 161.3
[M+Na]+ 289.14102 167.6
[M-H]- 265.14452 163.4
[M+NH4]+ 284.18562 179.4
[M+K]+ 305.11496 165.1
[M+H-H2O]+ 249.14906 156.8
[M+HCOO]- 311.15000 178.8
[M+CH3COO]- 325.16565 199.2
[M+Na-2H]- 287.12647 155.9
[M]+ 266.15125 161.9
[M]- 266.15235 161.9
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

patents stripe