CID 5272536

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

Structural Information

Molecular Formula
C22H24N4O3S
SMILES
CC(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N
InChI
InChI=1S/C22H24N4O3S/c1-14(2)29-22(28)26-18(12-15-6-4-3-5-7-15)20(27)24-17-10-8-16(9-11-17)19-13-30-21(23)25-19/h3-11,13-14,18H,12H2,1-2H3,(H2,23,25)(H,24,27)(H,26,28)/t18-/m0/s1
InChIKey
RATNBSOREDTZEL-SFHVURJKSA-N
Compound name
propan-2-yl 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

424.15692 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.16420 201.0
[M+Na]+ 447.14614 203.6
[M-H]- 423.14964 208.7
[M+NH4]+ 442.19074 209.9
[M+K]+ 463.12008 199.4
[M+H-H2O]+ 407.15418 191.2
[M+HCOO]- 469.15512 217.8
[M+CH3COO]- 483.17077 231.0
[M+Na-2H]- 445.13159 198.4
[M]+ 424.15637 201.9
[M]- 424.15747 201.9
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.