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: 0
Patents: 266.1518 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	267.159076	161.3
[M+Na]+	289.141018	167.6
[M-H]-	265.144524	163.4
[M+NH4]+	284.185623	179.4
[M+K]+	305.114958	165.1
[M+H-H2O]+	249.149060	156.8
[M+HCOO]-	311.150001	178.8
[M+CH3COO]-	325.165651	199.2
[M+Na-2H]-	287.126466	155.9
[M]+	266.15125142	161.9
[M]-	266.15234858	161.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe