CID 3022762

93892-19-4

Structural Information

Molecular Formula
C22H17N3O9S2
SMILES
CC(=O)NC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=C(C3=O)C(=CC=C4)S(=O)(=O)O)N)S(=O)(=O)O
InChI
InChI=1S/C22H17N3O9S2/c1-10(26)24-11-5-7-12(8-6-11)25-14-9-16(36(32,33)34)20(23)19-18(14)21(27)13-3-2-4-15(35(29,30)31)17(13)22(19)28/h2-9,25H,23H2,1H3,(H,24,26)(H,29,30,31)(H,32,33,34)
InChIKey
RZGDMYFDZTWCPZ-UHFFFAOYSA-N
Compound name
5-(4-acetamidoanilino)-8-amino-9,10-dioxoanthracene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.04065 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.047926 211.9
[M+Na]+ 554.029868 216.7
[M-H]- 530.033374 215.2
[M+NH4]+ 549.074473 216.1
[M+K]+ 570.003808 212.6
[M+H-H2O]+ 514.037910 204.3
[M+HCOO]- 576.038851 217.9
[M+CH3COO]- 590.054501 248.1
[M+Na-2H]- 552.015316 219.9
[M]+ 531.04010142 215.6
[M]- 531.04119858 215.6
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.