CID 413248

Chembl1091751

Structural Information

Molecular Formula
C38H29N7O13S3
SMILES
COC1=CC=CC=C1N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C=CC7=C6C=CC(=C7)S(=O)(=O)O)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C38H29N7O13S3/c1-58-30-5-3-2-4-29(30)42-44-34-31(60(52,53)54)17-20-14-22(7-10-26(20)36(34)46)40-38(48)41-23-8-11-27-21(15-23)18-32(61(55,56)57)35(37(27)47)45-43-33-25-12-9-24(59(49,50)51)16-19(25)6-13-28(33)39/h2-18,46-47H,39H2,1H3,(H2,40,41,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)
InChIKey
FUQRIISLSITXHV-UHFFFAOYSA-N
Compound name
7-[[6-[(2-amino-6-sulfonaphthalen-1-yl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

887.0986 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.10588 289.8
[M+Na]+ 910.08782 303.2
[M-H]- 886.09132 294.7
[M+NH4]+ 905.13242 297.1
[M+K]+ 926.06176 292.2
[M+H-H2O]+ 870.09586 275.4
[M+HCOO]- 932.09680 297.3
[M+CH3COO]- 946.11245 299.5
[M+Na-2H]- 908.07327 316.6
[M]+ 887.09805 335.5
[M]- 887.09915 335.5
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.