CID 162454

Einecs 255-264-1

Structural Information

Molecular Formula
C37H30N8O11S2
SMILES
CC(=O)NC1=CC=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=C(C=C6)NC(=O)C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C37H30N8O11S2/c1-19(46)38-23-3-7-25(8-4-23)42-44-33-31(57(51,52)53)17-21-15-27(11-13-29(21)35(33)48)40-37(50)41-28-12-14-30-22(16-28)18-32(58(54,55)56)34(36(30)49)45-43-26-9-5-24(6-10-26)39-20(2)47/h3-18,48-49H,1-2H3,(H,38,46)(H,39,47)(H2,40,41,50)(H,51,52,53)(H,54,55,56)
InChIKey
UBQQBQMXEQFMCI-UHFFFAOYSA-N
Compound name
3-[(4-acetamidophenyl)diazenyl]-7-[[6-[(4-acetamidophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

826.1475 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.15478 281.4
[M+Na]+ 849.13672 291.9
[M-H]- 825.14022 286.0
[M+NH4]+ 844.18132 287.9
[M+K]+ 865.11066 282.8
[M+H-H2O]+ 809.14476 264.4
[M+HCOO]- 871.14570 288.3
[M+CH3COO]- 885.16135 290.7
[M+Na-2H]- 847.12217 312.8
[M]+ 826.14695 328.0
[M]- 826.14805 328.0
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.