CID 3065931

Endo-5-methylendothal

Structural Information

Molecular Formula
C9H12O5
SMILES
C[C@H]1C[C@@H]2[C@@H]([C@@H]([C@H]1O2)C(=O)O)C(=O)O
InChI
InChI=1S/C9H12O5/c1-3-2-4-5(8(10)11)6(9(12)13)7(3)14-4/h3-7H,2H2,1H3,(H,10,11)(H,12,13)/t3-,4+,5-,6-,7-/m0/s1
InChIKey
YSNMFFYDVUEGJH-REQIZBSHSA-N
Compound name
(1R,2R,3S,4S,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.06847 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.07575 141.6
[M+Na]+ 223.05769 148.9
[M-H]- 199.06119 142.8
[M+NH4]+ 218.10229 163.3
[M+K]+ 239.03163 148.6
[M+H-H2O]+ 183.06573 139.1
[M+HCOO]- 245.06667 158.1
[M+CH3COO]- 259.08232 180.6
[M+Na-2H]- 221.04314 142.4
[M]+ 200.06792 142.0
[M]- 200.06902 142.0
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.