CID 471783

Chembl353646

Structural Information

Molecular Formula
C44H34N8O6S4
SMILES
C1=CC=C(C=C1)N2C(=CC=N2)NS(=O)(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4SSC5=CC=CC=C5C(=O)NC6=CC=C(C=C6)S(=O)(=O)NC7=CC=NN7C8=CC=CC=C8
InChI
InChI=1S/C44H34N8O6S4/c53-43(47-31-19-23-35(24-20-31)61(55,56)49-41-27-29-45-51(41)33-11-3-1-4-12-33)37-15-7-9-17-39(37)59-60-40-18-10-8-16-38(40)44(54)48-32-21-25-36(26-22-32)62(57,58)50-42-28-30-46-52(42)34-13-5-2-6-14-34/h1-30,49-50H,(H,47,53)(H,48,54)
InChIKey
QYZCXJVTDGJYDF-UHFFFAOYSA-N
Compound name
N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-2-[[2-[[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

898.14844 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.15572 263.3
[M+Na]+ 921.13766 266.2
[M-H]- 897.14116 277.7
[M+NH4]+ 916.18226 252.4
[M+K]+ 937.11160 257.6
[M+H-H2O]+ 881.14570 257.1
[M+HCOO]- 943.14664 266.1
[M+CH3COO]- 957.16229 263.5
[M+Na-2H]- 919.12311 277.8
[M]+ 898.14789 263.6
[M]- 898.14899 263.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.