CID 207736

Brn 3994997

Structural Information

Molecular Formula

C₁₆H₁₈O₆

SMILES

COC1=CC=CC(=C1)COC(=O)C2[C@H]3CC[C@@H](C2C(=O)O)O3

InChI

InChI=1S/C16H18O6/c1-20-10-4-2-3-9(7-10)8-21-16(19)14-12-6-5-11(22-12)13(14)15(17)18/h2-4,7,11-14H,5-6,8H2,1H3,(H,17,18)/t11-,12+,13?,14?/m0/s1

InChIKey

UPTJRRMYLYUBMV-MRFVTOPCSA-N

Compound name

(1S,4R)-3-[(3-methoxyphenyl)methoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 306.11035 Da
Monoisotopic Mass: 1.3
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]+	307.117626	168.3
[M+Na]+	329.099568	174.1
[M-H]-	305.103074	173.8
[M+NH4]+	324.144173	186.1
[M+K]+	345.073508	173.5
[M+H-H2O]+	289.107610	163.7
[M+HCOO]-	351.108551	185.8
[M+CH3COO]-	365.124201	201.2
[M+Na-2H]-	327.085016	168.0
[M]+	306.10980142	172.1
[M]-	306.11089858	172.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.