CID 5272393

Benzyl n-[2-[4-(2-aminothiazol-4-yl)anilino]-2-oxo-ethyl]-n-(cyclohexylmethyl)carbamate

Structural Information

Molecular Formula
C26H30N4O3S
SMILES
C1CCC(CC1)CN(CC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C26H30N4O3S/c27-25-29-23(18-34-25)21-11-13-22(14-12-21)28-24(31)16-30(15-19-7-3-1-4-8-19)26(32)33-17-20-9-5-2-6-10-20/h2,5-6,9-14,18-19H,1,3-4,7-8,15-17H2,(H2,27,29)(H,28,31)
InChIKey
FEVRTXVTKNEWLZ-UHFFFAOYSA-N
Compound name
benzyl N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(cyclohexylmethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.20386 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.21114 211.9
[M+Na]+ 501.19308 211.9
[M-H]- 477.19658 222.3
[M+NH4]+ 496.23768 218.6
[M+K]+ 517.16702 207.4
[M+H-H2O]+ 461.20112 200.8
[M+HCOO]- 523.20206 227.1
[M+CH3COO]- 537.21771 241.0
[M+Na-2H]- 499.17853 209.0
[M]+ 478.20331 209.9
[M]- 478.20441 209.9
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.