CID 3018064

7-((4-(p-((4-(p-aminobenzamido)-o-tolyl)azo)benzamido)-o-tolyl)azo)-1,3-naphthalenedisulfonic acid

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 275.9
[M+Na]+ 800.15676 288.5
[M-H]- 776.16026 280.5
[M+NH4]+ 795.20136 283.0
[M+K]+ 816.13070 277.3
[M+H-H2O]+ 760.16480 258.0
[M+HCOO]- 822.16574 283.6
[M+CH3COO]- 836.18139 286.1
[M+Na-2H]- 798.14221 305.9
[M]+ 777.16699 324.1
[M]- 777.16809 324.1
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.