CID 416583

1,3-naphthalenedisulfonic acid, 7-((4-((4-((4-((4-aminobenzoyl)amino)-2-methylphenyl)azo)-2-methylphenyl)azo)-2-methylphenyl)azo)-

Structural Information

Molecular Formula
C38H32N8O7S2
SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC=C(C=C2)N)N=NC3=CC(=C(C=C3)N=NC4=CC(=C(C=C4)N=NC5=CC6=C(C=C(C=C6C=C5)S(=O)(=O)O)S(=O)(=O)O)C)C
InChI
InChI=1S/C38H32N8O7S2/c1-22-16-28(40-38(47)25-4-7-27(39)8-5-25)10-13-34(22)44-41-29-11-14-35(23(2)17-29)45-42-30-12-15-36(24(3)18-30)46-43-31-9-6-26-19-32(54(48,49)50)21-37(33(26)20-31)55(51,52)53/h4-21H,39H2,1-3H3,(H,40,47)(H,48,49,50)(H,51,52,53)
InChIKey
HAULGSWNNVRSDU-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

776.18353 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.19081 280.2
[M+Na]+ 799.17275 293.2
[M-H]- 775.17625 284.4
[M+NH4]+ 794.21735 287.3
[M+K]+ 815.14669 282.0
[M+H-H2O]+ 759.18079 263.0
[M+HCOO]- 821.18173 287.8
[M+CH3COO]- 835.19738 311.8
[M+Na-2H]- 797.15820 311.1
[M]+ 776.18298 328.8
[M]- 776.18408 328.8
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.