CID 62607

6247-36-5

Structural Information

Molecular Formula
C21H16N2O8S2
SMILES
CC1=CC(=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C21H16N2O8S2/c1-10-6-7-13(15(8-10)32(26,27)28)23-14-9-16(33(29,30)31)19(22)18-17(14)20(24)11-4-2-3-5-12(11)21(18)25/h2-9,23H,22H2,1H3,(H,26,27,28)(H,29,30,31)
InChIKey
ZXJLRDYNAAGYLU-UHFFFAOYSA-N
Compound name
1-amino-4-(4-methyl-2-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

206
Patents

488.03482 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.04210 205.7
[M+Na]+ 511.02404 215.7
[M+NH4]+ 506.06864 209.3
[M+K]+ 526.99798 209.3
[M-H]- 487.02754 206.9
[M+Na-2H]- 509.00949 209.6
[M]+ 488.03427 208.1
[M]- 488.03537 208.1
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

patents stripe