CID 20145636

85294-36-6

Structural Information

Molecular Formula
C19H16O9
SMILES
COC(=O)C1=C(C=C(C=C1)C(C2=CC(=C(C=C2)C(=O)O)C(=O)OC)O)C(=O)O
InChI
InChI=1S/C19H16O9/c1-27-18(25)12-6-4-9(7-13(12)17(23)24)15(20)10-3-5-11(16(21)22)14(8-10)19(26)28-2/h3-8,15,20H,1-2H3,(H,21,22)(H,23,24)
InChIKey
PNOPPOAENKHWKO-UHFFFAOYSA-N
Compound name
4-[(3-carboxy-4-methoxycarbonylphenyl)-hydroxymethyl]-2-methoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

388.07944 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.08672 181.4
[M+Na]+ 411.06866 186.4
[M-H]- 387.07216 184.5
[M+NH4]+ 406.11326 190.0
[M+K]+ 427.04260 186.2
[M+H-H2O]+ 371.07670 173.7
[M+HCOO]- 433.07764 197.0
[M+CH3COO]- 447.09329 214.9
[M+Na-2H]- 409.05411 177.8
[M]+ 388.07889 185.2
[M]- 388.07999 185.2
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

patents stripe