CID 6455228

6598-56-7

Structural Information

Molecular Formula
C34H28N6O6S2
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=CC4=C3C=CC(=C4)S(=O)(=O)O)N)C)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)N
InChI
InChI=1S/C34H28N6O6S2/c1-19-15-21(8-13-29(19)37-39-31-18-32(48(44,45)46)26-5-3-4-6-27(26)33(31)36)22-9-14-30(20(2)16-22)38-40-34-25-11-10-24(47(41,42)43)17-23(25)7-12-28(34)35/h3-18H,35-36H2,1-2H3,(H,41,42,43)(H,44,45,46)
InChIKey
YTAQZOQFZWGRSR-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[4-[(2-amino-6-sulfonaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.1512 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.158476 255.2
[M+Na]+ 703.140418 261.1
[M-H]- 679.143924 268.4
[M+NH4]+ 698.185023 255.0
[M+K]+ 719.114358 256.3
[M+H-H2O]+ 663.148460 242.2
[M+HCOO]- 725.149401 270.0
[M+CH3COO]- 739.165051 289.2
[M+Na-2H]- 701.125866 266.1
[M]+ 680.15065142 261.1
[M]- 680.15174858 261.1
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.