CID 6453584

58215-45-5

Structural Information

Molecular Formula
C28H21N3O7S
SMILES
COC1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)O
InChI
InChI=1S/C28H21N3O7S/c1-38-18-11-9-15(10-12-18)28(34)31-17-6-4-5-16(13-17)30-21-14-22(39(35,36)37)25(29)24-23(21)26(32)19-7-2-3-8-20(19)27(24)33/h2-14,30H,29H2,1H3,(H,31,34)(H,35,36,37)
InChIKey
YOSPNGKLXKIWFN-UHFFFAOYSA-N
Compound name
1-amino-4-[3-[(4-methoxybenzoyl)amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.11005 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.11733 222.8
[M+Na]+ 566.09927 234.9
[M+NH4]+ 561.14387 227.0
[M+K]+ 582.07321 227.5
[M-H]- 542.10277 228.5
[M+Na-2H]- 564.08472 229.6
[M]+ 543.10950 226.4
[M]- 543.11060 226.4
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.