CID 161609

28706-19-6

Structural Information

Molecular Formula
C31H26N6O11S3
SMILES
CC1=C(C=CC(=C1)NC(=O)NC2=C(C=C(C=C2)N=NC3=CC(=CC=C3)S(=O)(=O)O)OC)N=NC4=CC5=C(C=CC=C5S(=O)(=O)O)C(=C4)S(=O)(=O)O
InChI
InChI=1S/C31H26N6O11S3/c1-18-13-19(9-11-26(18)37-36-22-15-25-24(30(17-22)51(45,46)47)7-4-8-29(25)50(42,43)44)32-31(38)33-27-12-10-21(16-28(27)48-2)35-34-20-5-3-6-23(14-20)49(39,40)41/h3-17H,1-2H3,(H2,32,33,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)
InChIKey
KAJZUVNAZICZLL-UHFFFAOYSA-N
Compound name
3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

754.08215 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.08943 263.1
[M+Na]+ 777.07137 275.7
[M-H]- 753.07487 266.8
[M+NH4]+ 772.11597 269.7
[M+K]+ 793.04531 263.5
[M+H-H2O]+ 737.07941 247.9
[M+HCOO]- 799.08035 270.6
[M+CH3COO]- 813.09600 291.6
[M+Na-2H]- 775.05682 288.9
[M]+ 754.08160 304.5
[M]- 754.08270 304.5
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.