CID 135599796

2,7-naphthalenedisulfonic acid, 4-amino-6-((4-(((4-((2,4-diaminophenyl)azo)phenyl)amino)sulfonyl)phenyl)azo)-5-hydroxy-3-((4-nitrophenyl)azo)-

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 278.7
[M+Na]+ 884.09457 290.9
[M-H]- 860.09807 284.7
[M+NH4]+ 879.13917 287.1
[M+K]+ 900.06851 284.2
[M+H-H2O]+ 844.10261 265.1
[M+HCOO]- 906.10355 287.3
[M+CH3COO]- 920.11920 289.5
[M+Na-2H]- 882.08002 319.7
[M]+ 861.10480 337.1
[M]- 861.10590 337.1
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