CID 1024

Pyrroloquinoline quinone

Structural Information

Molecular Formula
C14H6N2O8
SMILES
C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)O)C(=O)O
InChI
InChI=1S/C14H6N2O8/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/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)
InChIKey
MMXZSJMASHPLLR-UHFFFAOYSA-N
Compound name
4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

826
References

13322
Patents

330.01242 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.019696 165.0
[M+Na]+ 353.001638 174.2
[M-H]- 329.005144 164.0
[M+NH4]+ 348.046243 177.0
[M+K]+ 368.975578 171.0
[M+H-H2O]+ 313.009680 159.5
[M+HCOO]- 375.010621 177.2
[M+CH3COO]- 389.026271 203.0
[M+Na-2H]- 350.987086 165.2
[M]+ 330.01187142 166.1
[M]- 330.01296858 166.1
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