CID 163439

73507-52-5

Structural Information

Molecular Formula
C35H28N4O11S3
SMILES
CC1=C(C=CC(=C1)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)CC4=C(C=C(C=C4)N=NC5=C6C=CC(=CC6=CC(=C5O)S(=O)(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C35H28N4O11S3/c1-19-13-25(36-38-33-29-10-8-27(51(42,43)44)16-23(29)5-12-31(33)40)6-3-21(19)15-22-4-7-26(14-20(22)2)37-39-34-30-11-9-28(52(45,46)47)17-24(30)18-32(35(34)41)53(48,49)50/h3-14,16-18,40-41H,15H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
SLTJICCEWOPIAB-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[[4-[[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-methylphenyl]methyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

776.0917 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.09898 265.6
[M+Na]+ 799.08092 280.8
[M-H]- 775.08442 270.0
[M+NH4]+ 794.12552 273.0
[M+K]+ 815.05486 265.8
[M+H-H2O]+ 759.08896 251.6
[M+HCOO]- 821.08990 274.0
[M+CH3COO]- 835.10555 291.3
[M+Na-2H]- 797.06637 288.3
[M]+ 776.09115 307.2
[M]- 776.09225 307.2
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

patents stripe