CID 173021

68631-10-7

Structural Information

Molecular Formula
C36H25N7O14S2
SMILES
C1=CC(=CC(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=CC(=C6)NC(=O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C(=O)O
InChI
InChI=1S/C36H25N7O14S2/c44-31-25-9-7-21(11-17(25)13-27(58(52,53)54)29(31)42-40-23-5-1-3-19(15-23)38-33(46)35(48)49)37-22-8-10-26-18(12-22)14-28(59(55,56)57)30(32(26)45)43-41-24-6-2-4-20(16-24)39-34(47)36(50)51/h1-16,37,44-45H,(H,38,46)(H,39,47)(H,48,49)(H,50,51)(H,52,53,54)(H,55,56,57)
InChIKey
FFLRGXWCIGSYOX-UHFFFAOYSA-N
Compound name
2-[3-[[1-hydroxy-6-[[5-hydroxy-6-[[3-(oxaloamino)phenyl]diazenyl]-7-sulfonaphthalen-2-yl]amino]-3-sulfonaphthalen-2-yl]diazenyl]anilino]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

843.0901 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.09738 278.8
[M+Na]+ 866.07932 288.3
[M-H]- 842.08282 284.1
[M+NH4]+ 861.12392 285.0
[M+K]+ 882.05326 279.0
[M+H-H2O]+ 826.08736 261.6
[M+HCOO]- 888.08830 285.4
[M+CH3COO]- 902.10395 287.9
[M+Na-2H]- 864.06477 308.9
[M]+ 843.08955 322.5
[M]- 843.09065 322.5
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

No patent data available for this compound.