CID 162913

Pddam

Structural Information

Molecular Formula
C28H32N3O2
SMILES
CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NCCC[N+](C)(C)C)C(=O)C4=CC=CC=C4C3=O)C
InChI
InChI=1S/C28H31N3O2/c1-18-11-12-22(19(2)17-18)30-24-14-13-23(29-15-8-16-31(3,4)5)25-26(24)28(33)21-10-7-6-9-20(21)27(25)32/h6-7,9-14,17H,8,15-16H2,1-5H3,(H-,29,30,32,33)/p+1
InChIKey
UFWBASQEISCBFR-UHFFFAOYSA-O
Compound name
3-[[4-(2,4-dimethylanilino)-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

442.24945 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.25673 211.3
[M+Na]+ 465.23867 217.2
[M-H]- 441.24217 220.5
[M+NH4]+ 460.28327 222.4
[M+K]+ 481.21261 205.6
[M+H-H2O]+ 425.24671 203.5
[M+HCOO]- 487.24765 231.1
[M+CH3COO]- 501.26330 241.1
[M+Na-2H]- 463.22412 217.3
[M]+ 442.24890 212.5
[M]- 442.25000 212.5
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.