CID 75368728

Compound np-013632

Structural Information

Molecular Formula
C11H16O7
SMILES
CC(C(=O)O)OC1CC(=CC(C1O)O)C(=O)OC
InChI
InChI=1S/C11H16O7/c1-5(10(14)15)18-8-4-6(11(16)17-2)3-7(12)9(8)13/h3,5,7-9,12-13H,4H2,1-2H3,(H,14,15)
InChIKey
QEIITRXHOIHGMT-UHFFFAOYSA-N
Compound name
2-(5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl)oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.0896 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.096876 153.4
[M+Na]+ 283.078818 158.6
[M-H]- 259.082324 152.8
[M+NH4]+ 278.123423 168.0
[M+K]+ 299.052758 158.6
[M+H-H2O]+ 243.086860 148.0
[M+HCOO]- 305.087801 168.7
[M+CH3COO]- 319.103451 189.7
[M+Na-2H]- 281.064266 151.9
[M]+ 260.08905142 153.6
[M]- 260.09014858 153.6
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.