CID 5272395

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

Structural Information

Molecular Formula
C23H34N4O3S
SMILES
CCCC(CCC)N(CC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)N)C(=O)OC(C)(C)C
InChI
InChI=1S/C23H34N4O3S/c1-6-8-18(9-7-2)27(22(29)30-23(3,4)5)14-20(28)25-17-12-10-16(11-13-17)19-15-31-21(24)26-19/h10-13,15,18H,6-9,14H2,1-5H3,(H2,24,26)(H,25,28)
InChIKey
LHMPAQXFQZMOLN-UHFFFAOYSA-N
Compound name
tert-butyl 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

446.23517 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.24245 212.6
[M+Na]+ 469.22439 214.2
[M-H]- 445.22789 218.1
[M+NH4]+ 464.26899 222.1
[M+K]+ 485.19833 211.7
[M+H-H2O]+ 429.23243 203.3
[M+HCOO]- 491.23337 227.5
[M+CH3COO]- 505.24902 239.7
[M+Na-2H]- 467.20984 208.3
[M]+ 446.23462 217.5
[M]- 446.23572 217.5
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.