CID 173287

74499-55-1

Structural Information

Molecular Formula
C31H32N8O7S2
SMILES
CC1=CC(=C(C=C1N=NC2=C(N=C(C(=C2C)C#N)NCCO)NCCC3=CC=C(C=C3)S(=O)(=O)O)C)N=NC4=CC(=CC=C4)S(=O)(=O)O
InChI
InChI=1S/C31H32N8O7S2/c1-19-16-28(20(2)15-27(19)37-36-23-5-4-6-25(17-23)48(44,45)46)38-39-29-21(3)26(18-32)30(34-13-14-40)35-31(29)33-12-11-22-7-9-24(10-8-22)47(41,42)43/h4-10,15-17,40H,11-14H2,1-3H3,(H2,33,34,35)(H,41,42,43)(H,44,45,46)
InChIKey
NDZZVVVTBYTQKC-UHFFFAOYSA-N
Compound name
3-[[4-[[5-cyano-6-(2-hydroxyethylamino)-4-methyl-2-[2-(4-sulfophenyl)ethylamino]pyridin-3-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

692.18353 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.19081 276.0
[M+Na]+ 715.17275 279.7
[M-H]- 691.17625 283.4
[M+NH4]+ 710.21735 271.6
[M+K]+ 731.14669 275.0
[M+H-H2O]+ 675.18079 256.9
[M+HCOO]- 737.18173 285.8
[M+CH3COO]- 751.19738 289.6
[M+Na-2H]- 713.15820 298.8
[M]+ 692.18298 275.6
[M]- 692.18408 275.6
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.