CID 135570878

68259-03-0

Structural Information

Molecular Formula
C41H32N8O13S3
SMILES
COC1=CC(=C(C=C1N=NC2=C3C=C(C=CC3=C(C=C2)N=NC4=CC(=CC=C4)S(=O)(=O)O)S(=O)(=O)O)OC)N=NC5=C(C=C6C=C(C=CC6=C5O)NC(=O)C7=CC(=CC=C7)N)S(=O)(=O)O
InChI
InChI=1S/C41H32N8O13S3/c1-61-36-21-35(48-49-39-38(65(58,59)60)17-23-16-25(9-11-29(23)40(39)50)43-41(51)22-5-3-6-24(42)15-22)37(62-2)20-34(36)47-46-33-14-13-32(30-12-10-28(19-31(30)33)64(55,56)57)45-44-26-7-4-8-27(18-26)63(52,53)54/h3-21,50H,42H2,1-2H3,(H,43,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
CGJXUXWVSFYAFW-UHFFFAOYSA-N
Compound name
7-[(3-aminobenzoyl)amino]-3-[[2,5-dimethoxy-4-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

940.1251 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.13238 279.5
[M+Na]+ 963.11432 287.2
[M+NH4]+ 958.15892 285.5
[M+K]+ 979.08826 283.6
[M-H]- 939.11782 280.8
[M+Na-2H]- 961.09977 306.5
[M]+ 940.12455 284.3
[M]- 940.12565 284.3
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.