CID 56841545

4,4'-bis((4-((m-sulfophenyl)azo)-2-methoxyphenyl)-n,n,o-azoxy)-2,2'-stilbenedisulfonic acid, tetrasodium salt

Structural Information

Molecular Formula
C40H32N8O16S4
SMILES
COC1=C(C=CC(=C1)N=NC2=CC(=CC=C2)S(=O)(=O)O)N=[N+](C3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)[N+](=NC5=C(C=C(C=C5)N=NC6=CC(=CC=C6)S(=O)(=O)O)OC)[O-])S(=O)(=O)O)S(=O)(=O)O)[O-]
InChI
InChI=1S/C40H32N8O16S4/c1-63-37-21-29(43-41-27-5-3-7-33(19-27)65(51,52)53)13-17-35(37)45-47(49)31-15-11-25(39(23-31)67(57,58)59)9-10-26-12-16-32(24-40(26)68(60,61)62)48(50)46-36-18-14-30(22-38(36)64-2)44-42-28-6-4-8-34(20-28)66(54,55)56/h3-24H,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b10-9+,43-41?,44-42?,47-45?,48-46?
InChIKey
SROIMDUQIYMGRL-FGEAYSHCSA-N
Compound name
[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1008.0819 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1009.0892 266.3
[M+Na]+ 1031.0711 280.4
[M-H]- 1007.0746 276.6
[M+NH4]+ 1026.1157 276.5
[M+K]+ 1047.0451 268.5
[M+H-H2O]+ 991.07916 255.6
[M+HCOO]- 1053.0801 277.2
[M+CH3COO]- 1067.0958 303.7
[M+Na-2H]- 1029.0566 309.9
[M]+ 1008.0814 330.8
[M]- 1008.0824 330.8
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.