CID 87791

18791-01-0

Structural Information

Molecular Formula
C20H15N3O8S2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=C(C=C(C=C4)N)S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C20H15N3O8S2/c21-9-5-6-12(14(7-9)32(26,27)28)23-13-8-15(33(29,30)31)18(22)17-16(13)19(24)10-3-1-2-4-11(10)20(17)25/h1-8,23H,21-22H2,(H,26,27,28)(H,29,30,31)
InChIKey
TUYZCJKTGCNVOA-UHFFFAOYSA-N
Compound name
1-amino-4-(4-amino-2-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

489.03006 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.03734 203.4
[M+Na]+ 512.01928 212.0
[M+NH4]+ 507.06388 206.5
[M+K]+ 527.99322 206.6
[M-H]- 488.02278 204.6
[M+Na-2H]- 510.00473 207.0
[M]+ 489.02951 205.5
[M]- 489.03061 205.5
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