CID 23062166

1,4-bis((2-ethylhexyl)amino)-5,8-dihydroxyanthracene-9,10-dione

Structural Information

Molecular Formula
C30H42N2O4
SMILES
CCCCC(CC)CNC1=C2C(=C(C=C1)NCC(CC)CCCC)C(=O)C3=C(C=CC(=C3C2=O)O)O
InChI
InChI=1S/C30H42N2O4/c1-5-9-11-19(7-3)17-31-21-13-14-22(32-18-20(8-4)12-10-6-2)26-25(21)29(35)27-23(33)15-16-24(34)28(27)30(26)36/h13-16,19-20,31-34H,5-12,17-18H2,1-4H3
InChIKey
HJPZLFBZKDXVOA-UHFFFAOYSA-N
Compound name
1,4-bis(2-ethylhexylamino)-5,8-dihydroxyanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

494.31445 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.32173 226.8
[M+Na]+ 517.30367 229.3
[M-H]- 493.30717 227.6
[M+NH4]+ 512.34827 234.4
[M+K]+ 533.27761 223.5
[M+H-H2O]+ 477.31171 217.8
[M+HCOO]- 539.31265 239.7
[M+CH3COO]- 553.32830 252.4
[M+Na-2H]- 515.28912 222.4
[M]+ 494.31390 230.5
[M]- 494.31500 230.5
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

patents stripe