CID 498399

Nsc627745

Structural Information

Molecular Formula
C20H22N3O3
SMILES
C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)CNC(CCC(=O)N)C(=O)O
InChI
InChI=1S/C20H21N3O3/c1-23-17-8-4-2-6-13(17)15(14-7-3-5-9-18(14)23)12-22-16(20(25)26)10-11-19(21)24/h2-9,16,22H,10-12H2,1H3,(H2-,21,24,25,26)/p+1
InChIKey
LEMRSHXBHNWTCF-UHFFFAOYSA-O
Compound name
5-amino-2-[(10-methylacridin-10-ium-9-yl)methylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.1661 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.17338 183.4
[M+Na]+ 375.15532 188.9
[M-H]- 351.15882 185.7
[M+NH4]+ 370.19992 194.9
[M+K]+ 391.12926 178.6
[M+H-H2O]+ 335.16336 177.4
[M+HCOO]- 397.16430 201.2
[M+CH3COO]- 411.17995 212.4
[M+Na-2H]- 373.14077 189.6
[M]+ 352.16555 183.2
[M]- 352.16665 183.2
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.