CID 391702

Nsc691246

Structural Information

Molecular Formula
C26H28N5O3
SMILES
CC1=C2C(=CC=C1)C(=C3C=CC=C(C3=N2)C(=O)NCC[N+](C)(C)CC4=CC=CC=C4[N+](=O)[O-])N
InChI
InChI=1S/C26H27N5O3/c1-17-8-6-10-19-23(27)20-11-7-12-21(25(20)29-24(17)19)26(32)28-14-15-31(2,3)16-18-9-4-5-13-22(18)30(33)34/h4-13H,14-16H2,1-3H3,(H2-,27,28,29,32)/p+1
InChIKey
JSAWVQSGLXXPBK-UHFFFAOYSA-O
Compound name
2-[(9-amino-5-methylacridine-4-carbonyl)amino]ethyl-dimethyl-[(2-nitrophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.2192 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.22648 209.1
[M+Na]+ 481.20842 212.7
[M-H]- 457.21192 216.5
[M+NH4]+ 476.25302 216.1
[M+K]+ 497.18236 197.9
[M+H-H2O]+ 441.21646 204.6
[M+HCOO]- 503.21740 229.5
[M+CH3COO]- 517.23305 233.8
[M+Na-2H]- 479.19387 220.0
[M]+ 458.21865 208.2
[M]- 458.21975 208.2
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.