CID 44429516

Chembl232685

Structural Information

Molecular Formula
C20H21N9O7S2
SMILES
CC(=O)NNC(=O)CSC1=NN=C(N1NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])CC3=CSC(=N3)NCCC(=O)O
InChI
InChI=1S/C20H21N9O7S2/c1-11(30)23-25-16(31)10-38-20-26-24-15(8-13-9-37-19(22-13)21-6-5-17(32)33)28(20)27-18(34)12-3-2-4-14(7-12)29(35)36/h2-4,7,9H,5-6,8,10H2,1H3,(H,21,22)(H,23,30)(H,25,31)(H,27,34)(H,32,33)
InChIKey
LSKVWIHVULYWPL-UHFFFAOYSA-N
Compound name
3-[[4-[[5-[2-(2-acetylhydrazinyl)-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

563.1005 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.10778 213.1
[M+Na]+ 586.08972 213.1
[M-H]- 562.09322 217.9
[M+NH4]+ 581.13432 212.7
[M+K]+ 602.06366 204.8
[M+H-H2O]+ 546.09776 207.8
[M+HCOO]- 608.09870 225.0
[M+CH3COO]- 622.11435 244.5
[M+Na-2H]- 584.07517 217.6
[M]+ 563.09995 214.5
[M]- 563.10105 214.5
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.