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]+ 885.06018 256.0
[M+Na]+ 907.04212 270.0
[M-H]- 883.04562 261.9
[M+NH4]+ 902.08672 263.9
[M+K]+ 923.01606 257.7
[M+H-H2O]+ 867.05016 240.3
[M+HCOO]- 929.05110 264.9
[M+CH3COO]- 943.06675 267.9
[M+Na-2H]- 905.02757 286.6
[M]+ 884.05235 303.6
[M]- 884.05345 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