CID 13855209

Ketosantalic acid

Structural Information

Molecular Formula

C₁₅H₂₂O₃

SMILES

CC(CC(=O)CC1(C2CC3C1(C3C2)C)C)C(=O)O

InChI

InChI=1S/C15H22O3/c1-8(13(17)18)4-10(16)7-14(2)9-5-11-12(6-9)15(11,14)3/h8-9,11-12H,4-7H2,1-3H3,(H,17,18)

InChIKey

PJKNORSNWWYCMC-UHFFFAOYSA-N

Compound name

5-(2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl)-2-methyl-4-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 250.15689 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]+	251.164166	160.1
[M+Na]+	273.146108	168.1
[M-H]-	249.149614	160.8
[M+NH4]+	268.190713	184.3
[M+K]+	289.120048	163.4
[M+H-H2O]+	233.154150	159.4
[M+HCOO]-	295.155091	171.6
[M+CH3COO]-	309.170741	201.1
[M+Na-2H]-	271.131556	162.0
[M]+	250.15634142	169.6
[M]-	250.15743858	169.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.