CID 361585

Nsc624766

Structural Information

Molecular Formula
C16H16O6
SMILES
COC1=C2C3=C(CCC(C3=C(O2)C(=O)O)CCC(=O)O)C=C1
InChI
InChI=1S/C16H16O6/c1-21-10-6-4-8-2-3-9(5-7-11(17)18)13-12(8)14(10)22-15(13)16(19)20/h4,6,9H,2-3,5,7H2,1H3,(H,17,18)(H,19,20)
InChIKey
QELGFPDGYPSTLE-UHFFFAOYSA-N
Compound name
5-(2-carboxyethyl)-11-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.0947 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.101976 165.9
[M+Na]+ 327.083918 173.8
[M-H]- 303.087424 169.1
[M+NH4]+ 322.128523 182.4
[M+K]+ 343.057858 172.1
[M+H-H2O]+ 287.091960 160.6
[M+HCOO]- 349.092901 182.4
[M+CH3COO]- 363.108551 202.0
[M+Na-2H]- 325.069366 168.7
[M]+ 304.09415142 171.6
[M]- 304.09524858 171.6
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.