CID 114747

Ndpo2

Structural Information

Molecular Formula
C16H16O6
SMILES
C1=CC=C2C(=C1)C3(C=CC2(OO3)CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C16H16O6/c17-13(18)5-7-15-9-10-16(22-21-15,8-6-14(19)20)12-4-2-1-3-11(12)15/h1-4,9-10H,5-8H2,(H,17,18)(H,19,20)
InChIKey
MKLRPXPCOAPESG-UHFFFAOYSA-N
Compound name
3-[8-(2-carboxyethyl)-9,10-dioxatricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraen-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

0
Patents

304.0947 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.10198 166.5
[M+Na]+ 327.08392 171.4
[M-H]- 303.08742 164.7
[M+NH4]+ 322.12852 185.3
[M+K]+ 343.05786 171.3
[M+H-H2O]+ 287.09196 160.0
[M+HCOO]- 349.09290 174.0
[M+CH3COO]- 363.10855 203.0
[M+Na-2H]- 325.06937 178.7
[M]+ 304.09415 173.4
[M]- 304.09525 173.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.