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 205.3
[M+Na]+ 451.22302 221.3
[M+NH4]+ 446.26762 214.5
[M+K]+ 467.19696 212.0
[M-H]- 427.22652 214.5
[M+Na-2H]- 449.20847 213.9
[M]+ 428.23325 210.8
[M]- 428.23435 210.8
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

No patent data available for this compound.