CID 174505

85721-13-7

Structural Information

Molecular Formula
C33H25N7O12S3
SMILES
C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)N=NC5=C(C=CC6=CC(=CC(=C65)O)S(=O)(=O)O)N
InChI
InChI=1S/C33H25N7O12S3/c34-24-10-3-17-11-23(54(47,48)49)15-26(41)29(17)30(24)39-37-20-4-1-16(2-5-20)33(43)36-19-6-8-21(9-7-19)38-40-31-27(55(50,51)52)13-18-12-22(53(44,45)46)14-25(35)28(18)32(31)42/h1-15,41-42H,34-35H2,(H,36,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
KBSLVULHOPDOOF-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]benzoyl]amino]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

807.0723 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.07958 275.9
[M+Na]+ 830.06152 289.0
[M-H]- 806.06502 280.3
[M+NH4]+ 825.10612 283.1
[M+K]+ 846.03546 278.8
[M+H-H2O]+ 790.06956 261.4
[M+HCOO]- 852.07050 283.6
[M+CH3COO]- 866.08615 286.1
[M+Na-2H]- 828.04697 303.3
[M]+ 807.07175 320.8
[M]- 807.07285 320.8
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

No patent data available for this compound.