CID 135854045

Einecs 305-573-3

Structural Information

Molecular Formula
C36H25N7O18S5
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)N=NC5=CC(=C(C=C5)/C=C/C6=C(C=C(C=C6)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H25N7O18S5/c44-36-29-13-8-24(38-40-25-5-3-20(31(17-25)63(50,51)52)1-2-21-4-10-27(43(45)46)19-32(21)64(53,54)55)15-22(29)16-34(66(59,60)61)35(36)42-41-30-14-9-26(18-33(30)65(56,57)58)39-37-23-6-11-28(12-7-23)62(47,48)49/h1-19,44H,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/b2-1+,39-37?,40-38?,42-41?
InChIKey
ZNGKWTREYVPPLL-YRABYHJESA-N
Compound name
4-hydroxy-7-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-3-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1002.98596 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1003.9932 270.5
[M+Na]+ 1025.9752 285.0
[M-H]- 1001.9787 279.1
[M+NH4]+ 1021.0198 279.5
[M+K]+ 1041.9491 272.0
[M+H-H2O]+ 985.98322 260.6
[M+HCOO]- 1047.9842 280.2
[M+CH3COO]- 1061.9998 282.5
[M+Na-2H]- 1023.9606 303.6
[M]+ 1002.9854 322.5
[M]- 1002.9865 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.