CID 198725

5-endo-(ethoxycarbonyl)endothall

Structural Information

Molecular Formula
C11H14O7
SMILES
CCOC(=O)[C@H]1C[C@@H]2[C@@H]([C@@H]([C@H]1O2)C(=O)O)C(=O)O
InChI
InChI=1S/C11H14O7/c1-2-17-11(16)4-3-5-6(9(12)13)7(10(14)15)8(4)18-5/h4-8H,2-3H2,1H3,(H,12,13)(H,14,15)/t4-,5+,6-,7-,8-/m0/s1
InChIKey
KLJMWDHCGAZVEJ-BJNUKLAGSA-N
Compound name
(1R,2R,3S,4S,5S)-5-ethoxycarbonyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.07394 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.08122 154.4
[M+Na]+ 281.06316 158.9
[M+NH4]+ 276.10776 158.7
[M+K]+ 297.03710 162.5
[M-H]- 257.06666 150.9
[M+Na-2H]- 279.04861 149.8
[M]+ 258.07339 153.2
[M]- 258.07449 153.2
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.