CID 161043

14254-18-3

Structural Information

Molecular Formula
C21H26N3O2
SMILES
CNC1=C2C(=C(C=C1)NCCC[N+](C)(C)C)C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C21H25N3O2/c1-22-16-10-11-17(23-12-7-13-24(2,3)4)19-18(16)20(25)14-8-5-6-9-15(14)21(19)26/h5-6,8-11H,7,12-13H2,1-4H3,(H-,22,23,25,26)/p+1
InChIKey
ASWFVRBTTRCNAK-UHFFFAOYSA-O
Compound name
trimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

139
Patents

352.2025 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.20978 182.3
[M+Na]+ 375.19172 188.7
[M-H]- 351.19522 188.8
[M+NH4]+ 370.23632 197.5
[M+K]+ 391.16566 178.7
[M+H-H2O]+ 335.19976 176.9
[M+HCOO]- 397.20070 203.8
[M+CH3COO]- 411.21635 221.9
[M+Na-2H]- 373.17717 191.2
[M]+ 352.20195 183.3
[M]- 352.20305 183.3
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

patents stripe