CID 21117838

Ns00056588

Structural Information

Molecular Formula
C16H16O8
SMILES
C1CC(C(=O)C1)C(=O)CCC2=C(C=CC(=C2)OC(=O)O)OC(=O)O
InChI
InChI=1S/C16H16O8/c17-12-3-1-2-11(12)13(18)6-4-9-8-10(23-15(19)20)5-7-14(9)24-16(21)22/h5,7-8,11H,1-4,6H2,(H,19,20)(H,21,22)
InChIKey
NVYVEBPMCHSMLE-UHFFFAOYSA-N
Compound name
[4-carboxyoxy-2-[3-oxo-3-(2-oxocyclopentyl)propyl]phenyl] hydrogen carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.0845 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.091776 171.3
[M+Na]+ 359.073718 176.0
[M-H]- 335.077224 175.1
[M+NH4]+ 354.118323 184.6
[M+K]+ 375.047658 174.9
[M+H-H2O]+ 319.081760 164.8
[M+HCOO]- 381.082701 189.2
[M+CH3COO]- 395.098351 202.7
[M+Na-2H]- 357.059166 168.5
[M]+ 336.08395142 173.2
[M]- 336.08504858 173.2
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.