CID 172879

Einecs 275-875-7

Structural Information

Molecular Formula
C37H40N2O3
SMILES
CC1=CC(=C(C(=C1)C)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)OC5=CC=C(C=C5)C(C)(C)CC(C)(C)C)C
InChI
InChI=1S/C37H40N2O3/c1-21-17-22(2)33(23(3)18-21)39-28-19-29(42-25-15-13-24(14-16-25)37(7,8)20-36(4,5)6)32(38)31-30(28)34(40)26-11-9-10-12-27(26)35(31)41/h9-19,39H,20,38H2,1-8H3
InChIKey
RFROTQNVJNTBLU-UHFFFAOYSA-N
Compound name
1-amino-4-(2,4,6-trimethylanilino)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

560.3039 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.31118 248.6
[M+Na]+ 583.29312 254.8
[M-H]- 559.29662 259.0
[M+NH4]+ 578.33772 254.3
[M+K]+ 599.26706 248.9
[M+H-H2O]+ 543.30116 236.7
[M+HCOO]- 605.30210 261.9
[M+CH3COO]- 619.31775 268.7
[M+Na-2H]- 581.27857 247.2
[M]+ 560.30335 251.4
[M]- 560.30445 251.4
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.