CID 81384

63216-82-0

Structural Information

Molecular Formula
C31H26N6O7S2
SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC=C(C=C2)N)N=NC3=CC(=C(C=C3)N=NC4=CC5=C(C=C(C=C5C=C4)S(=O)(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C31H26N6O7S2/c1-18-13-23(33-31(38)20-3-6-22(32)7-4-20)9-11-28(18)36-34-24-10-12-29(19(2)14-24)37-35-25-8-5-21-15-26(45(39,40)41)17-30(27(21)16-25)46(42,43)44/h3-17H,32H2,1-2H3,(H,33,38)(H,39,40,41)(H,42,43,44)
InChIKey
ZNQZPVZEOOADIY-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[(4-aminobenzoyl)amino]-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

658.13043 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.13771 248.8
[M+Na]+ 681.11965 252.2
[M-H]- 657.12315 261.5
[M+NH4]+ 676.16425 248.2
[M+K]+ 697.09359 248.2
[M+H-H2O]+ 641.12769 236.1
[M+HCOO]- 703.12863 264.0
[M+CH3COO]- 717.14428 283.5
[M+Na-2H]- 679.10510 258.5
[M]+ 658.12988 253.6
[M]- 658.13098 253.6
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.