CID 135538636

117051-71-5

Structural Information

Molecular Formula
C18H16N2O8
SMILES
CCOC(=O)C1=CC2=C(C(=C3C(=C(C=C(N3)C(=O)OC)C(=O)OC)C2=N1)O)O
InChI
InChI=1S/C18H16N2O8/c1-4-28-18(25)10-6-8-12(19-10)11-7(16(23)26-2)5-9(17(24)27-3)20-13(11)15(22)14(8)21/h5-6,20-22H,4H2,1-3H3
InChIKey
MBNWEHWGNWCPAN-UHFFFAOYSA-N
Compound name
2-O-ethyl 7-O,9-O-dimethyl 4,5-dihydroxy-6H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.09067 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.09795 184.7
[M+Na]+ 411.07989 193.9
[M-H]- 387.08339 185.2
[M+NH4]+ 406.12449 195.5
[M+K]+ 427.05383 191.7
[M+H-H2O]+ 371.08793 177.8
[M+HCOO]- 433.08887 199.5
[M+CH3COO]- 447.10452 215.1
[M+Na-2H]- 409.06534 184.8
[M]+ 388.09012 192.6
[M]- 388.09122 192.6
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.