CID 3065933

(2-exo,3-exo,5-endo)-5-phenyl-7-oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid

Structural Information

Molecular Formula
C14H14O5
SMILES
C1[C@H]([C@@H]2[C@@H]([C@@H]([C@H]1O2)C(=O)O)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C14H14O5/c15-13(16)10-9-6-8(7-4-2-1-3-5-7)12(19-9)11(10)14(17)18/h1-5,8-12H,6H2,(H,15,16)(H,17,18)/t8-,9-,10+,11+,12+/m0/s1
InChIKey
HNXJFWNLSTYCNJ-PREPNJAASA-N
Compound name
(1S,2S,3R,4R,5S)-5-phenyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.08414 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.09142 156.8
[M+Na]+ 285.07336 163.3
[M-H]- 261.07686 161.3
[M+NH4]+ 280.11796 175.8
[M+K]+ 301.04730 161.5
[M+H-H2O]+ 245.08140 152.9
[M+HCOO]- 307.08234 173.4
[M+CH3COO]- 321.09799 191.4
[M+Na-2H]- 283.05881 157.0
[M]+ 262.08359 156.8
[M]- 262.08469 156.8
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.