CID 3467590

52029-86-4

Structural Information

Molecular Formula
C19H10N2O3
SMILES
C1=CC=C2C(=C1)N=C3N2C(=O)C4=CC=CC5=C(C=CC3=C54)C(=O)O
InChI
InChI=1S/C19H10N2O3/c22-18-13-5-3-4-10-11(19(23)24)8-9-12(16(10)13)17-20-14-6-1-2-7-15(14)21(17)18/h1-9H,(H,23,24)
InChIKey
MYKOWOGZBMOVBJ-UHFFFAOYSA-N
Compound name
11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

111
References

105
Patents

314.06915 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07643 169.7
[M+Na]+ 337.05837 183.2
[M-H]- 313.06187 174.4
[M+NH4]+ 332.10297 187.1
[M+K]+ 353.03231 176.4
[M+H-H2O]+ 297.06641 161.1
[M+HCOO]- 359.06735 188.8
[M+CH3COO]- 373.08300 182.1
[M+Na-2H]- 335.04382 178.5
[M]+ 314.06860 176.6
[M]- 314.06970 176.6
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