CID 483059

3-[(4-chlorophenyl)diazenyl]-7-{[4-(n-{6-[(4-chlorophenyl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}carbamoyl)phenyl]carbonylamino}-4-hydroxynaphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C40H26Cl2N6O10S2
SMILES
C1=CC(=CC=C1C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)Cl)S(=O)(=O)O)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=C(C=C7)Cl)S(=O)(=O)O
InChI
InChI=1S/C40H26Cl2N6O10S2/c41-25-5-9-27(10-6-25)45-47-35-33(59(53,54)55)19-23-17-29(13-15-31(23)37(35)49)43-39(51)21-1-2-22(4-3-21)40(52)44-30-14-16-32-24(18-30)20-34(60(56,57)58)36(38(32)50)48-46-28-11-7-26(42)8-12-28/h1-20,49-50H,(H,43,51)(H,44,52)(H,53,54,55)(H,56,57,58)
InChIKey
AHEAKOCOFWUVEH-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)diazenyl]-7-[[4-[[6-[(4-chlorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

884.0529 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.060176 256.0
[M+Na]+ 907.042118 270.0
[M-H]- 883.045624 261.9
[M+NH4]+ 902.086723 263.9
[M+K]+ 923.016058 257.7
[M+H-H2O]+ 867.050160 240.3
[M+HCOO]- 929.051101 264.9
[M+CH3COO]- 943.066751 267.9
[M+Na-2H]- 905.027566 286.6
[M]+ 884.05235142 303.6
[M]- 884.05344858 303.6
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