CID 109824

68227-44-1

Structural Information

Molecular Formula
C36H25N7O10S3
SMILES
C1=CC(=CC2=C1C=CC(=C2N=NC3=C4C=CC(=CC4=C(C=C3)N=NC5=C6C=CC(=CC6=C(C=C5)N=NC7=CC=C(C=C7)N)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C36H25N7O10S3/c37-21-3-5-22(6-4-21)38-39-33-14-12-31(26-10-8-24(18-29(26)33)55(48,49)50)40-41-34-15-13-32(27-11-9-25(19-30(27)34)56(51,52)53)42-43-36-28-17-23(54(45,46)47)7-1-20(28)2-16-35(36)44/h1-19,44H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
KBEPCYPSCFZDRO-UHFFFAOYSA-N
Compound name
8-[[4-[[4-[(4-aminophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-7-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

811.0825 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.08978 261.1
[M+Na]+ 834.07172 268.4
[M+NH4]+ 829.11632 266.2
[M+K]+ 850.04566 265.5
[M-H]- 810.07522 261.3
[M+Na-2H]- 832.05717 285.5
[M]+ 811.08195 264.7
[M]- 811.08305 264.7
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.