CID 135398668

Pyrroloquinoline quinol

Structural Information

Molecular Formula
C14H8N2O8
SMILES
C1=C(NC2=C(C(=C3C=C(N=C3C2=C1C(=O)O)C(=O)O)O)O)C(=O)O
InChI
InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,16-18H,(H,19,20)(H,21,22)(H,23,24)
InChIKey
QKZCLDGSTDNTDJ-UHFFFAOYSA-N
Compound name
4,5-dihydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

238
Patents

332.02808 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.03536 167.2
[M+Na]+ 355.01730 176.7
[M-H]- 331.02080 164.4
[M+NH4]+ 350.06190 178.1
[M+K]+ 370.99124 173.2
[M+H-H2O]+ 315.02534 161.8
[M+HCOO]- 377.02628 178.8
[M+CH3COO]- 391.04193 199.9
[M+Na-2H]- 353.00275 168.1
[M]+ 332.02753 168.9
[M]- 332.02863 168.9
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

patents stripe