CID 116588

64346-40-3

Structural Information

Molecular Formula
C31H24N6O9S2
SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-])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/C31H24N6O9S2/c1-18-13-22(32-31(38)20-4-9-25(10-5-20)37(39)40)7-11-28(18)35-33-23-8-12-29(19(2)14-23)36-34-24-6-3-21-15-26(47(41,42)43)17-30(27(21)16-24)48(44,45)46/h3-17H,1-2H3,(H,32,38)(H,41,42,43)(H,44,45,46)
InChIKey
SGYVGYBOSGJYNI-UHFFFAOYSA-N
Compound name
7-[[2-methyl-4-[[2-methyl-4-[(4-nitrobenzoyl)amino]phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.1046 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.11188 249.6
[M+Na]+ 711.09382 249.0
[M-H]- 687.09732 261.9
[M+NH4]+ 706.13842 246.2
[M+K]+ 727.06776 242.0
[M+H-H2O]+ 671.10186 239.9
[M+HCOO]- 733.10280 264.3
[M+CH3COO]- 747.11845 277.9
[M+Na-2H]- 709.07927 280.2
[M]+ 688.10405 252.4
[M]- 688.10515 252.4
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.