CID 135666550

73309-49-6

Structural Information

Molecular Formula
C34H25N9O13S3
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)O)O
InChI
InChI=1S/C34H25N9O13S3/c35-31-30-18(15-28(58(51,52)53)32(31)40-37-20-5-9-23(10-6-20)43(47)48)16-29(59(54,55)56)33(34(30)46)41-38-21-7-12-25(13-8-21)57(49,50)42-22-3-1-19(2-4-22)36-39-26-14-11-24(44)17-27(26)45/h1-17,42,44-46H,35H2,(H,51,52,53)(H,54,55,56)
InChIKey
USXMEZVRIJLDML-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[[4-[(2,4-dihydroxyphenyl)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

0
References

1
Patents

863.0734 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.08068 274.5
[M+Na]+ 886.06262 287.0
[M-H]- 862.06612 280.8
[M+NH4]+ 881.10722 282.8
[M+K]+ 902.03656 278.2
[M+H-H2O]+ 846.07066 261.0
[M+HCOO]- 908.07160 283.3
[M+CH3COO]- 922.08725 285.6
[M+Na-2H]- 884.04807 312.9
[M]+ 863.07285 330.1
[M]- 863.07395 330.1
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