CID 361657

Nsc624875

Structural Information

Molecular Formula
C16H16O6
SMILES
COC1=C2CCC(C3=C(OC(=C23)C=C1)C(=O)O)CCC(=O)O
InChI
InChI=1S/C16H16O6/c1-21-10-5-6-11-14-9(10)4-2-8(3-7-12(17)18)13(14)15(22-11)16(19)20/h5-6,8H,2-4,7H2,1H3,(H,17,18)(H,19,20)
InChIKey
KMFOJKPJJSOSSV-UHFFFAOYSA-N
Compound name
5-(2-carboxyethyl)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-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]+ 305.10198 165.9
[M+Na]+ 327.08392 173.8
[M-H]- 303.08742 169.1
[M+NH4]+ 322.12852 182.4
[M+K]+ 343.05786 172.1
[M+H-H2O]+ 287.09196 160.6
[M+HCOO]- 349.09290 182.4
[M+CH3COO]- 363.10855 202.0
[M+Na-2H]- 325.06937 168.7
[M]+ 304.09415 171.6
[M]- 304.09525 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.