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 168.2
[M+Na]+ 343.07882 174.1
[M-H]- 319.08232 176.0
[M+NH4]+ 338.12342 185.2
[M+K]+ 359.05276 175.6
[M+H-H2O]+ 303.08686 166.5
[M+HCOO]- 365.08780 183.0
[M+CH3COO]- 379.10345 203.2
[M+Na-2H]- 341.06427 168.5
[M]+ 320.08905 173.0
[M]- 320.09015 173.0
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.