CID 166383

72968-73-1

Structural Information

Molecular Formula
C25H24N2O5S
SMILES
CCC1=CC(=CC(=C1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)CC)C
InChI
InChI=1S/C25H24N2O5S/c1-4-14-10-13(3)11-15(5-2)23(14)27-18-12-19(33(30,31)32)22(26)21-20(18)24(28)16-8-6-7-9-17(16)25(21)29/h6-12,27H,4-5,26H2,1-3H3,(H,30,31,32)
InChIKey
AXPKYMWIZSFZRB-UHFFFAOYSA-N
Compound name
1-amino-4-(2,6-diethyl-4-methylanilino)-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

464.1406 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.14788 209.7
[M+Na]+ 487.12982 218.3
[M-H]- 463.13332 216.4
[M+NH4]+ 482.17442 219.3
[M+K]+ 503.10376 212.2
[M+H-H2O]+ 447.13786 201.1
[M+HCOO]- 509.13880 222.3
[M+CH3COO]- 523.15445 241.9
[M+Na-2H]- 485.11527 211.2
[M]+ 464.14005 214.1
[M]- 464.14115 214.1
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.