CID 393529

Nsc695586

Structural Information

Molecular Formula
C28H30N5O4
SMILES
CC1=C2C(=CC=C1)C(=C3C=CC=C(C3=N2)C(=O)NCC[N+]4(CCOCC4)CC5=CC=C(C=C5)[N+](=O)[O-])N
InChI
InChI=1S/C28H29N5O4/c1-19-4-2-5-22-25(29)23-6-3-7-24(27(23)31-26(19)22)28(34)30-12-13-33(14-16-37-17-15-33)18-20-8-10-21(11-9-20)32(35)36/h2-11H,12-18H2,1H3,(H2-,29,30,31,34)/p+1
InChIKey
CNIRRDCZYIHLIG-UHFFFAOYSA-O
Compound name
9-amino-5-methyl-N-[2-[4-[(4-nitrophenyl)methyl]morpholin-4-ium-4-yl]ethyl]acridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.22977 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.23705 220.0
[M+Na]+ 523.21899 221.7
[M-H]- 499.22249 227.3
[M+NH4]+ 518.26359 223.1
[M+K]+ 539.19293 206.8
[M+H-H2O]+ 483.22703 212.6
[M+HCOO]- 545.22797 233.6
[M+CH3COO]- 559.24362 234.2
[M+Na-2H]- 521.20444 228.8
[M]+ 500.22922 215.1
[M]- 500.23032 215.1
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.