CID 44429527

Chembl440589

Structural Information

Molecular Formula
C20H20ClN9O7S2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NN2C(=NN=C2SCC(=O)NNC(=O)CCl)CC3=CSC(=N3)NCCC(=O)O
InChI
InChI=1S/C20H20ClN9O7S2/c21-8-15(31)25-26-16(32)10-39-20-27-24-14(7-12-9-38-19(23-12)22-5-4-17(33)34)29(20)28-18(35)11-2-1-3-13(6-11)30(36)37/h1-3,6,9H,4-5,7-8,10H2,(H,22,23)(H,25,31)(H,26,32)(H,28,35)(H,33,34)
InChIKey
BQUDQQIGBNDWMR-UHFFFAOYSA-N
Compound name
3-[[4-[[5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-4-[(3-nitrobenzoyl)amino]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

597.0616 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.06888 218.1
[M+Na]+ 620.05082 218.2
[M-H]- 596.05432 223.0
[M+NH4]+ 615.09542 217.3
[M+K]+ 636.02476 209.4
[M+H-H2O]+ 580.05886 213.8
[M+HCOO]- 642.05980 225.8
[M+CH3COO]- 656.07545 247.5
[M+Na-2H]- 618.03627 222.3
[M]+ 597.06105 221.5
[M]- 597.06215 221.5
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.