CID 2787079

6-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoic acid

Structural Information

Molecular Formula
C18H17NO4
SMILES
C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCCCC(=O)O
InChI
InChI=1S/C18H17NO4/c20-15(21)10-2-1-3-11-19-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(19)23/h4-9H,1-3,10-11H2,(H,20,21)
InChIKey
ZILJZINSEYHWLP-UHFFFAOYSA-N
Compound name
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

311.11575 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.123026 171.3
[M+Na]+ 334.104968 178.6
[M-H]- 310.108474 172.8
[M+NH4]+ 329.149573 186.2
[M+K]+ 350.078908 173.9
[M+H-H2O]+ 294.113010 163.4
[M+HCOO]- 356.113951 186.9
[M+CH3COO]- 370.129601 207.2
[M+Na-2H]- 332.090416 175.3
[M]+ 311.11520142 174.0
[M]- 311.11629858 174.0
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