CID 414382

Chembl1092076

Structural Information

Molecular Formula
C39H31N7O13S3
SMILES
CC1=CC(=C(C=C1N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC7=C(C=C6)C=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)OC)N
InChI
InChI=1S/C39H31N7O13S3/c1-19-11-30(40)32(59-2)18-31(19)44-46-36-34(62(56,57)58)17-23-14-25(7-10-29(23)38(36)48)42-39(49)41-24-6-9-28-22(13-24)16-33(61(53,54)55)35(37(28)47)45-43-26-5-3-21-15-27(60(50,51)52)8-4-20(21)12-26/h3-18,47-48H,40H2,1-2H3,(H2,41,42,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)
InChIKey
IUSHCCKGKYIOGJ-UHFFFAOYSA-N
Compound name
7-[[6-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

901.1142 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 902.12148 292.9
[M+Na]+ 924.10342 306.5
[M-H]- 900.10692 298.0
[M+NH4]+ 919.14802 300.3
[M+K]+ 940.07736 295.1
[M+H-H2O]+ 884.11146 278.8
[M+HCOO]- 946.11240 300.5
[M+CH3COO]- 960.12805 302.6
[M+Na-2H]- 922.08887 320.3
[M]+ 901.11365 339.0
[M]- 901.11475 339.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.