CID 135596603

67952-81-2

Structural Information

Molecular Formula
C40H30N8O16S4
SMILES
CC1=NN(C(=C1N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC4=C(N(N=C4C)C5=CC6=CC(=CC(=C6C=C5)S(=O)(=O)O)S(=O)(=O)O)O)O)O)O)C7=CC8=CC(=CC(=C8C=C7)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H30N8O16S4/c1-19-37(39(51)47(45-19)25-5-7-29-23(11-25)13-27(65(53,54)55)17-35(29)67(59,60)61)43-41-31-9-3-21(15-33(31)49)22-4-10-32(34(50)16-22)42-44-38-20(2)46-48(40(38)52)26-6-8-30-24(12-26)14-28(66(56,57)58)18-36(30)68(62,63)64/h3-18,49-52H,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)
InChIKey
PMGQRLIFZJNEMY-UHFFFAOYSA-N
Compound name
6-[4-[[4-[4-[[1-(5,7-disulfonaphthalen-2-yl)-5-hydroxy-3-methylpyrazol-4-yl]diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1006.0663 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.0736 284.1
[M+Na]+ 1029.0555 302.1
[M-H]- 1005.0590 288.4
[M+NH4]+ 1024.1001 291.9
[M+K]+ 1045.0295 287.2
[M+H-H2O]+ 989.06356 270.9
[M+HCOO]- 1051.0645 292.2
[M+CH3COO]- 1065.0802 294.2
[M+Na-2H]- 1027.0410 293.5
[M]+ 1006.0658 326.8
[M]- 1006.0668 326.8
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.