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]+ 321.096876 168.2
[M+Na]+ 343.078818 174.1
[M-H]- 319.082324 176.0
[M+NH4]+ 338.123423 185.2
[M+K]+ 359.052758 175.6
[M+H-H2O]+ 303.086860 166.5
[M+HCOO]- 365.087801 183.0
[M+CH3COO]- 379.103451 203.2
[M+Na-2H]- 341.064266 168.5
[M]+ 320.08905142 173.0
[M]- 320.09014858 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.