CID 5358039

Nsc219591

Structural Information

Molecular Formula
C22H16O8
SMILES
COC(=O)C1=CC=CC=C1C2=C(C(=O)C(=C(C2=O)O)C3=CC=CC=C3C(=O)OC)O
InChI
InChI=1S/C22H16O8/c1-29-21(27)13-9-5-3-7-11(13)15-17(23)19(25)16(20(26)18(15)24)12-8-4-6-10-14(12)22(28)30-2/h3-10,23,26H,1-2H3
InChIKey
NKTWMNPYKQOAMM-UHFFFAOYSA-N
Compound name
methyl 2-[2,5-dihydroxy-4-(2-methoxycarbonylphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.0845 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.09178 189.4
[M+Na]+ 431.07372 197.3
[M-H]- 407.07722 197.7
[M+NH4]+ 426.11832 198.3
[M+K]+ 447.04766 194.9
[M+H-H2O]+ 391.08176 180.3
[M+HCOO]- 453.08270 207.9
[M+CH3COO]- 467.09835 221.6
[M+Na-2H]- 429.05917 187.4
[M]+ 408.08395 193.6
[M]- 408.08505 193.6
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.