CID 494612

Nsc627893

Structural Information

Molecular Formula
C19H19N3O4
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=[N+]2[O-])CNC(CCC(=O)N)C(=O)O
InChI
InChI=1S/C19H19N3O4/c20-18(23)10-9-15(19(24)25)21-11-14-12-5-1-3-7-16(12)22(26)17-8-4-2-6-13(14)17/h1-8,15,21H,9-11H2,(H2,20,23)(H,24,25)
InChIKey
GICJSHZCIMYWAS-UHFFFAOYSA-N
Compound name
5-amino-2-[(10-oxidoacridin-10-ium-9-yl)methylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.13754 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.14482 178.2
[M+Na]+ 376.12676 182.9
[M-H]- 352.13026 178.9
[M+NH4]+ 371.17136 188.5
[M+K]+ 392.10070 173.4
[M+H-H2O]+ 336.13480 174.2
[M+HCOO]- 398.13574 195.8
[M+CH3COO]- 412.15139 208.0
[M+Na-2H]- 374.11221 184.6
[M]+ 353.13699 176.3
[M]- 353.13809 176.3
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.