CID 5272537

Benzyl n-[(1s)-2-[4-(2-aminothiazol-4-yl)anilino]-1-benzyl-2-oxo-ethyl]carbamate

Structural Information

Molecular Formula
C26H24N4O3S
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C26H24N4O3S/c27-25-29-23(17-34-25)20-11-13-21(14-12-20)28-24(31)22(15-18-7-3-1-4-8-18)30-26(32)33-16-19-9-5-2-6-10-19/h1-14,17,22H,15-16H2,(H2,27,29)(H,28,31)(H,30,32)/t22-/m0/s1
InChIKey
YRVAQPZTNUXHAW-QFIPXVFZSA-N
Compound name
benzyl N-[(2S)-1-[4-(2-amino-1,3-thiazol-4-yl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.15692 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.16420 210.1
[M+Na]+ 495.14614 212.6
[M-H]- 471.14964 220.5
[M+NH4]+ 490.19074 216.5
[M+K]+ 511.12008 206.7
[M+H-H2O]+ 455.15418 199.2
[M+HCOO]- 517.15512 227.9
[M+CH3COO]- 531.17077 217.0
[M+Na-2H]- 493.13159 209.5
[M]+ 472.15637 210.3
[M]- 472.15747 210.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.