CID 57851957

Hc blue no. 17

Structural Information

Molecular Formula
C21H26N3O2
SMILES
CC1=CC(=C2C(=C1N)C(=O)C3=CC=CC=C3C2=O)NCCC[N+](C)(C)C
InChI
InChI=1S/C21H25N3O2/c1-13-12-16(23-10-7-11-24(2,3)4)17-18(19(13)22)21(26)15-9-6-5-8-14(15)20(17)25/h5-6,8-9,12H,7,10-11H2,1-4H3,(H2-,22,23,25,26)/p+1
InChIKey
MYLMAALWYOYEPB-UHFFFAOYSA-O
Compound name
3-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

105
Patents

352.2025 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.20978 183.4
[M+Na]+ 375.19172 190.7
[M-H]- 351.19522 189.8
[M+NH4]+ 370.23632 198.6
[M+K]+ 391.16566 180.5
[M+H-H2O]+ 335.19976 178.3
[M+HCOO]- 397.20070 204.2
[M+CH3COO]- 411.21635 222.6
[M+Na-2H]- 373.17717 190.6
[M]+ 352.20195 183.8
[M]- 352.20305 183.8
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