CID 136500903

Dtxsid601019646

Structural Information

Molecular Formula
C36H36N14O8S4
SMILES
CC(C)(C)C1=NN(C(=C1N=NC2=NN=C(S2)SCCSC3=NN=C(S3)N=NC4=C(N(N=C4C(C)(C)C)C5=CC(=CC(=C5)C(=O)O)C(=O)O)N)N)C6=CC(=CC(=C6)C(=O)O)C(=O)O
InChI
InChI=1S/C36H36N14O8S4/c1-35(2,3)23-21(25(37)49(47-23)19-11-15(27(51)52)9-16(12-19)28(53)54)39-41-31-43-45-33(61-31)59-7-8-60-34-46-44-32(62-34)42-40-22-24(36(4,5)6)48-50(26(22)38)20-13-17(29(55)56)10-18(14-20)30(57)58/h9-14H,7-8,37-38H2,1-6H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)
InChIKey
NAFZNOIBTMNQPS-UHFFFAOYSA-N
Compound name
5-[5-amino-4-[[5-[2-[[5-[[5-amino-3-tert-butyl-1-(3,5-dicarboxyphenyl)pyrazol-4-yl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]diazenyl]-3-tert-butylpyrazol-1-yl]benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

920.17236 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.17964 277.5
[M+Na]+ 943.16158 293.7
[M-H]- 919.16508 277.4
[M+NH4]+ 938.20618 284.0
[M+K]+ 959.13552 283.6
[M+H-H2O]+ 903.16962 261.9
[M+HCOO]- 965.17056 284.0
[M+CH3COO]- 979.18621 286.0
[M+Na-2H]- 941.14703 279.9
[M]+ 920.17181 325.0
[M]- 920.17291 325.0
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

patents stripe