CID 21118360

54717-80-5

Structural Information

Molecular Formula

C₁₄H₂₂O₃

SMILES

CC(=O)CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C2(C)C)C

InChI

InChI=1S/C14H22O3/c1-9(15)7-12(16)17-11-8-10-5-6-14(11,4)13(10,2)3/h10-11H,5-8H2,1-4H3/t10-,11-,14+/m1/s1

InChIKey

RGHAHCRVPZUAPH-GYSYKLTISA-N

Compound name

[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 13
Patents: 238.15689 Da
Monoisotopic Mass: 3.1
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]+	239.164166	157.4
[M+Na]+	261.146108	164.9
[M-H]-	237.149614	160.3
[M+NH4]+	256.190713	184.4
[M+K]+	277.120048	163.0
[M+H-H2O]+	221.154150	155.0
[M+HCOO]-	283.155091	175.9
[M+CH3COO]-	297.170741	193.4
[M+Na-2H]-	259.131556	158.5
[M]+	238.15634142	159.9
[M]-	238.15743858	159.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.