CID 122937

9,10-anthracenedione, 1,4-bis[(2,6-diethyl-4-methylphenyl)amino]-

Structural Information

Molecular Formula
C36H38N2O2
SMILES
CCC1=CC(=CC(=C1NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4CC)C)CC)C(=O)C5=CC=CC=C5C3=O)CC)C
InChI
InChI=1S/C36H38N2O2/c1-7-23-17-21(5)18-24(8-2)33(23)37-29-15-16-30(38-34-25(9-3)19-22(6)20-26(34)10-4)32-31(29)35(39)27-13-11-12-14-28(27)36(32)40/h11-20,37-38H,7-10H2,1-6H3
InChIKey
IBABXJRXGSAJLQ-UHFFFAOYSA-N
Compound name
1,4-bis(2,6-diethyl-4-methylanilino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3607
Patents

530.29333 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.30061 241.3
[M+Na]+ 553.28255 248.6
[M-H]- 529.28605 252.2
[M+NH4]+ 548.32715 248.6
[M+K]+ 569.25649 240.3
[M+H-H2O]+ 513.29059 228.4
[M+HCOO]- 575.29153 258.6
[M+CH3COO]- 589.30718 264.9
[M+Na-2H]- 551.26800 237.7
[M]+ 530.29278 244.7
[M]- 530.29388 244.7
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