CID 135599796

72089-20-4

Structural Information

Molecular Formula
C34H27N11O11S3
SMILES
C1=CC(=CC=C1NS(=O)(=O)C2=CC=C(C=C2)N=NC3=C(C4=C(C(=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=CC=C(C=C5)[N+](=O)[O-])N)O)N=NC6=C(C=C(C=C6)N)N
InChI
InChI=1S/C34H27N11O11S3/c35-19-1-14-27(26(36)17-19)41-38-20-2-4-23(5-3-20)44-57(49,50)25-12-8-22(9-13-25)40-43-33-29(59(54,55)56)16-18-15-28(58(51,52)53)32(31(37)30(18)34(33)46)42-39-21-6-10-24(11-7-21)45(47)48/h1-17,44,46H,35-37H2,(H,51,52,53)(H,54,55,56)
InChIKey
KLOBVOJCYFKUOI-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

203
Patents

861.10535 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.11263 260.3
[M+Na]+ 884.09457 267.8
[M+NH4]+ 879.13917 266.9
[M+K]+ 900.06851 263.2
[M-H]- 860.09807 261.5
[M+Na-2H]- 882.08002 288.6
[M]+ 861.10480 265.5
[M]- 861.10590 265.5
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

patents stripe