CID 44148031

Lithium 1-amino-4-(4-tert-butylanilino)anthraquinone-2-sulfonate

Structural Information

Molecular Formula
C24H22N2O5S
SMILES
CC(C)(C)C1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O
InChI
InChI=1S/C24H22N2O5S/c1-24(2,3)13-8-10-14(11-9-13)26-17-12-18(32(29,30)31)21(25)20-19(17)22(27)15-6-4-5-7-16(15)23(20)28/h4-12,26H,25H2,1-3H3,(H,29,30,31)
InChIKey
FIVXEMVFNOSVDG-UHFFFAOYSA-N
Compound name
1-amino-4-(4-tert-butylanilino)-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.12494 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.13222 205.2
[M+Na]+ 473.11416 213.1
[M-H]- 449.11766 211.8
[M+NH4]+ 468.15876 215.1
[M+K]+ 489.08810 207.7
[M+H-H2O]+ 433.12220 197.3
[M+HCOO]- 495.12314 216.9
[M+CH3COO]- 509.13879 236.0
[M+Na-2H]- 471.09961 210.0
[M]+ 450.12439 208.0
[M]- 450.12549 208.0
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.