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 254.6
[M+Na]+ 799.08092 261.2
[M+NH4]+ 794.12552 258.6
[M+K]+ 815.05486 259.5
[M-H]- 775.08442 253.3
[M+Na-2H]- 797.06637 278.7
[M]+ 776.09115 257.0
[M]- 776.09225 257.0
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