CID 135484876

Nsc650381

Structural Information

Molecular Formula
C36H24N8O16S2
SMILES
C1=CC=C(C(=C1)C(=O)O)N2C(=C(C(=N2)C(=O)O)N=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=NC5=C(N(N=C5C(=O)O)C6=CC=CC=C6C(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C36H24N8O16S2/c45-31-27(29(35(51)52)41-43(31)23-7-3-1-5-21(23)33(47)48)39-37-19-13-11-17(25(15-19)61(55,56)57)9-10-18-12-14-20(16-26(18)62(58,59)60)38-40-28-30(36(53)54)42-44(32(28)46)24-8-4-2-6-22(24)34(49)50/h1-16,45-46H,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56,57)(H,58,59,60)/b10-9+,39-37?,40-38?
InChIKey
HKVISIHWNLJRNN-MQJWSLAISA-N
Compound name
4-[[4-[(E)-2-[4-[[3-carboxy-1-(2-carboxyphenyl)-5-hydroxypyrazol-4-yl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-1-(2-carboxyphenyl)-5-hydroxypyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

888.0752 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.08248 266.8
[M+Na]+ 911.06442 277.9
[M-H]- 887.06792 269.9
[M+NH4]+ 906.10902 272.0
[M+K]+ 927.03836 266.5
[M+H-H2O]+ 871.07246 247.8
[M+HCOO]- 933.07340 272.6
[M+CH3COO]- 947.08905 275.3
[M+Na-2H]- 909.04987 278.6
[M]+ 888.07465 303.6
[M]- 888.07575 303.6
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.