CID 393531

Nsc695587

Structural Information

Molecular Formula
C30H36N5O5
SMILES
CC1=C2C(=CC=C1)C(=C3C=CC=C(C3=N2)C(=O)NCC[N+](CCOC)(CCOC)CC4=CC=C(C=C4)[N+](=O)[O-])N
InChI
InChI=1S/C30H35N5O5/c1-21-6-4-7-24-27(31)25-8-5-9-26(29(25)33-28(21)24)30(36)32-14-15-35(16-18-39-2,17-19-40-3)20-22-10-12-23(13-11-22)34(37)38/h4-13H,14-20H2,1-3H3,(H2-,31,32,33,36)/p+1
InChIKey
MSOHKMPSBXBIGL-UHFFFAOYSA-O
Compound name
2-[(9-amino-5-methylacridine-4-carbonyl)amino]ethyl-bis(2-methoxyethyl)-[(4-nitrophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.27167 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.27895 232.7
[M+Na]+ 569.26089 233.5
[M-H]- 545.26439 239.2
[M+NH4]+ 564.30549 235.7
[M+K]+ 585.23483 219.8
[M+H-H2O]+ 529.26893 226.8
[M+HCOO]- 591.26987 251.7
[M+CH3COO]- 605.28552 249.2
[M+Na-2H]- 567.24634 242.4
[M]+ 546.27112 235.2
[M]- 546.27222 235.2
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.