CID 207742

Brn 4005589

Structural Information

Molecular Formula
C16H16O7
SMILES
C1C[C@@H]2C(C([C@H]1O2)C(=O)O)C(=O)OCC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C16H16O7/c17-15(18)13-10-3-4-11(23-10)14(13)16(19)20-6-8-1-2-9-12(5-8)22-7-21-9/h1-2,5,10-11,13-14H,3-4,6-7H2,(H,17,18)/t10-,11+,13?,14?/m0/s1
InChIKey
LUDPSVPQUMAKPK-YWBBTBBSSA-N
Compound name
(1S,4R)-3-(1,3-benzodioxol-5-ylmethoxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.0896 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09688 167.5
[M+Na]+ 343.07882 174.7
[M+NH4]+ 338.12342 173.8
[M+K]+ 359.05276 178.7
[M-H]- 319.08232 170.7
[M+Na-2H]- 341.06427 164.8
[M]+ 320.08905 169.0
[M]- 320.09015 169.0
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

No patent data available for this compound.