CID 15959312

(2s)-2-[[2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-n-(2-chloro-4-nitro-phenyl)-3-phenyl-propanamide

Structural Information

Molecular Formula
C21H19ClN6O5S
SMILES
CON=C(C1=CSC(=N1)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C21H19ClN6O5S/c1-33-27-18(17-11-34-21(23)26-17)20(30)25-16(9-12-5-3-2-4-6-12)19(29)24-15-8-7-13(28(31)32)10-14(15)22/h2-8,10-11,16H,9H2,1H3,(H2,23,26)(H,24,29)(H,25,30)/t16-/m0/s1
InChIKey
YVHCCAZXKXNWEV-INIZCTEOSA-N
Compound name
(2S)-2-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-N-(2-chloro-4-nitrophenyl)-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

502.0826 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.08988 211.5
[M+Na]+ 525.07182 212.1
[M-H]- 501.07532 220.2
[M+NH4]+ 520.11642 216.8
[M+K]+ 541.04576 204.1
[M+H-H2O]+ 485.07986 206.2
[M+HCOO]- 547.08080 227.2
[M+CH3COO]- 561.09645 239.5
[M+Na-2H]- 523.05727 212.9
[M]+ 502.08205 212.8
[M]- 502.08315 212.8
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.