CID 103216

Dtxsid00889751

Structural Information

Molecular Formula
C35H30N8O12S3
SMILES
CC1=CC(=CC(=C1O)C(=O)O)N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N=NC4=C(C(=CC(=C4N)N=NC5=CC=C(C=C5)S(=O)(=O)O)C)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H30N8O12S3/c1-18-14-28(42-38-22-9-11-26(12-10-22)56(47,48)49)32(37)33(31(18)36)43-40-24-8-6-21(30(17-24)58(53,54)55)4-3-20-5-7-23(16-29(20)57(50,51)52)39-41-25-13-19(2)34(44)27(15-25)35(45)46/h3-17,44H,36-37H2,1-2H3,(H,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKey
XIKCDDYIQXOLEJ-UHFFFAOYSA-N
Compound name
5-[[4-[2-[4-[[2,6-diamino-3-methyl-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

850.1145 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.12178 285.5
[M+Na]+ 873.10372 298.2
[M-H]- 849.10722 290.7
[M+NH4]+ 868.14832 292.6
[M+K]+ 889.07766 286.7
[M+H-H2O]+ 833.11176 270.1
[M+HCOO]- 895.11270 292.9
[M+CH3COO]- 909.12835 295.1
[M+Na-2H]- 871.08917 316.4
[M]+ 850.11395 329.9
[M]- 850.11505 329.9
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.