CID 135993855

Dtxsid801341386

Structural Information

Molecular Formula
C40H30N8O16S4
SMILES
CC1=NN(C(=O)C1N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC4C(=NN(C4=O)C5=CC6=CC(=CC(=C6C=C5)S(=O)(=O)O)S(=O)(=O)O)C)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/h3-18,37-38,49-50H,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)
InChIKey
LSFFBQNILGCRDD-UHFFFAOYSA-N
Compound name
6-[4-[[4-[4-[[1-(5,7-disulfonaphthalen-2-yl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-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

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.0736 277.6
[M+Na]+ 1029.0555 294.4
[M-H]- 1005.0590 281.3
[M+NH4]+ 1024.1001 284.9
[M+K]+ 1045.0295 279.8
[M+H-H2O]+ 989.06356 264.6
[M+HCOO]- 1051.0645 285.3
[M+CH3COO]- 1065.0802 287.6
[M+Na-2H]- 1027.0410 287.8
[M]+ 1006.0658 317.4
[M]- 1006.0668 317.4
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.