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
1
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 183.5
[M+Na]+ 411.06866 192.2
[M+NH4]+ 406.11326 185.2
[M+K]+ 427.04260 192.0
[M-H]- 387.07216 181.5
[M+Na-2H]- 409.05411 185.3
[M]+ 388.07889 183.5
[M]- 388.07999 183.5
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