CID 166324

72828-93-4

Structural Information

Molecular Formula
C27H30N3O2
SMILES
CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)NCCC[N+](C)(C)C)C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C27H29N3O2/c1-18-10-12-19(13-11-18)29-23-15-14-22(28-16-7-17-30(2,3)4)24-25(23)27(32)21-9-6-5-8-20(21)26(24)31/h5-6,8-15H,7,16-17H2,1-4H3,(H-,28,29,31,32)/p+1
InChIKey
BFNZVYWRXDMFFM-UHFFFAOYSA-O
Compound name
trimethyl-[3-[[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

428.2338 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.24108 206.0
[M+Na]+ 451.22302 211.5
[M-H]- 427.22652 215.1
[M+NH4]+ 446.26762 217.5
[M+K]+ 467.19696 200.0
[M+H-H2O]+ 411.23106 198.3
[M+HCOO]- 473.23200 226.3
[M+CH3COO]- 487.24765 236.9
[M+Na-2H]- 449.20847 213.3
[M]+ 428.23325 206.6
[M]- 428.23435 206.6
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.