CID 21116990

3-(3-oxo-1h,3h-naphtho[1,8-cd]pyran-1-yl)-1h-indole-7-carboxylic acid

Structural Information

Molecular Formula
C21H13NO4
SMILES
C1=CC2=C3C(=C1)C(OC(=O)C3=CC=C2)C4=CNC5=C4C=CC=C5C(=O)O
InChI
InChI=1S/C21H13NO4/c23-20(24)15-9-3-6-12-16(10-22-18(12)15)19-13-7-1-4-11-5-2-8-14(17(11)13)21(25)26-19/h1-10,19,22H,(H,23,24)
InChIKey
DSJFZDVMXDFITE-UHFFFAOYSA-N
Compound name
3-(4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)-1H-indole-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

343.08447 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.091746 176.7
[M+Na]+ 366.073688 186.3
[M-H]- 342.077194 183.1
[M+NH4]+ 361.118293 190.8
[M+K]+ 382.047628 180.8
[M+H-H2O]+ 326.081730 168.6
[M+HCOO]- 388.082671 191.7
[M+CH3COO]- 402.098321 187.3
[M+Na-2H]- 364.059136 181.5
[M]+ 343.08392142 178.7
[M]- 343.08501858 178.7
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

patents stripe