CID 44149317

1h-indole-7-carboxylic acid, 3-((8-carboxy-1-naphthalenyl)carbonyl)-

Structural Information

Molecular Formula
C21H13NO5
SMILES
C1=CC2=C(C(=C1)C(=O)C3=CNC4=C3C=CC=C4C(=O)O)C(=CC=C2)C(=O)O
InChI
InChI=1S/C21H13NO5/c23-19(16-10-22-18-12(16)6-3-9-15(18)21(26)27)13-7-1-4-11-5-2-8-14(17(11)13)20(24)25/h1-10,22H,(H,24,25)(H,26,27)
InChIKey
MROGFWIBFQZKGL-UHFFFAOYSA-N
Compound name
3-(8-carboxynaphthalene-1-carbonyl)-1H-indole-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

359.07938 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.08666 180.5
[M+Na]+ 382.06860 188.6
[M-H]- 358.07210 184.9
[M+NH4]+ 377.11320 192.9
[M+K]+ 398.04254 183.0
[M+H-H2O]+ 342.07664 173.0
[M+HCOO]- 404.07758 196.5
[M+CH3COO]- 418.09323 190.2
[M+Na-2H]- 380.05405 182.0
[M]+ 359.07883 181.5
[M]- 359.07993 181.5
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

No patent data available for this compound.