CID 5272425

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

Structural Information

Molecular Formula
C26H32N4O3S
SMILES
CCCC(CCC)N(CC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)N)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C26H32N4O3S/c1-3-8-22(9-4-2)30(26(32)33-17-19-10-6-5-7-11-19)16-24(31)28-21-14-12-20(13-15-21)23-18-34-25(27)29-23/h5-7,10-15,18,22H,3-4,8-9,16-17H2,1-2H3,(H2,27,29)(H,28,31)
InChIKey
KRWMMHZIPOPENZ-UHFFFAOYSA-N
Compound name
benzyl N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-heptan-4-ylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.2195 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.22678 218.6
[M+Na]+ 503.20872 219.7
[M-H]- 479.21222 226.8
[M+NH4]+ 498.25332 225.8
[M+K]+ 519.18266 215.6
[M+H-H2O]+ 463.21676 207.7
[M+HCOO]- 525.21770 235.5
[M+CH3COO]- 539.23335 244.5
[M+Na-2H]- 501.19417 214.5
[M]+ 480.21895 222.5
[M]- 480.22005 222.5
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.