CID 3065934

7-oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid, 5,6-dimethyl-, (2-exo,3-exo,5-endo,6-endo)-

Structural Information

Molecular Formula
C10H14O5
SMILES
C[C@@H]1[C@@H]([C@H]2[C@H]([C@H]([C@@H]1O2)C(=O)O)C(=O)O)C
InChI
InChI=1S/C10H14O5/c1-3-4(2)8-6(10(13)14)5(9(11)12)7(3)15-8/h3-8H,1-2H3,(H,11,12)(H,13,14)/t3-,4+,5-,6+,7-,8+
InChIKey
JEZJMLSOUQUESZ-FLMNKLAKSA-N
Compound name
(1R,2R,3S,4S,5S,6R)-5,6-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.08412 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.09140 145.7
[M+Na]+ 237.07334 153.4
[M-H]- 213.07684 147.1
[M+NH4]+ 232.11794 167.2
[M+K]+ 253.04728 152.9
[M+H-H2O]+ 197.08138 143.4
[M+HCOO]- 259.08232 161.8
[M+CH3COO]- 273.09797 184.9
[M+Na-2H]- 235.05879 145.4
[M]+ 214.08357 146.8
[M]- 214.08467 146.8
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.