CID 16730270

Chembl413138

Structural Information

Molecular Formula
C29H23N9O5S2
SMILES
C1=CC=C(C=C1)/C=N/NC(=O)CSC2=NN=C(N2NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])CC4=CSC(=N4)NC(=O)C5=CC=CC=C5
InChI
InChI=1S/C29H23N9O5S2/c39-25(34-30-16-19-8-3-1-4-9-19)18-45-29-35-33-24(37(29)36-27(41)21-12-7-13-23(14-21)38(42)43)15-22-17-44-28(31-22)32-26(40)20-10-5-2-6-11-20/h1-14,16-17H,15,18H2,(H,34,39)(H,36,41)(H,31,32,40)/b30-16+
InChIKey
FGUWOBYNBHLSLX-OKCVXOCRSA-N
Compound name
N-[3-[(2-benzamido-1,3-thiazol-4-yl)methyl]-5-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

641.12634 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.13362 232.8
[M+Na]+ 664.11556 233.5
[M-H]- 640.11906 245.4
[M+NH4]+ 659.16016 230.0
[M+K]+ 680.08950 222.8
[M+H-H2O]+ 624.12360 225.6
[M+HCOO]- 686.12454 247.9
[M+CH3COO]- 700.14019 260.6
[M+Na-2H]- 662.10101 238.9
[M]+ 641.12579 234.0
[M]- 641.12689 234.0
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.