CID 3018064

71033-07-3

Structural Information

Molecular Formula
C38H31N7O8S2
SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC=C(C=C2)N)N=NC3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)N=NC5=CC6=C(C=C(C=C6C=C5)S(=O)(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C38H31N7O8S2/c1-22-17-29(40-37(46)24-3-8-27(39)9-4-24)13-15-34(22)44-42-28-10-5-25(6-11-28)38(47)41-30-14-16-35(23(2)18-30)45-43-31-12-7-26-19-32(54(48,49)50)21-36(33(26)20-31)55(51,52)53/h3-21H,39H2,1-2H3,(H,40,46)(H,41,47)(H,48,49,50)(H,51,52,53)
InChIKey
DMGVTARMLHXIOY-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]benzoyl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

777.16754 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.17482 262.8
[M+Na]+ 800.15676 269.2
[M+NH4]+ 795.20136 267.7
[M+K]+ 816.13070 265.2
[M-H]- 776.16026 262.3
[M+Na-2H]- 798.14221 286.9
[M]+ 777.16699 266.3
[M]- 777.16809 266.3
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.