CID 5272600

4-(2-aminothiazol-4-yl)-n-[2-[benzyl-[(1s)-1-phenylethyl]amino]-2-oxo-ethyl]-n-(cyclopropylmethyl)benzamide

Structural Information

Molecular Formula
C31H32N4O2S
SMILES
C[C@@H](C1=CC=CC=C1)N(CC2=CC=CC=C2)C(=O)CN(CC3CC3)C(=O)C4=CC=C(C=C4)C5=CSC(=N5)N
InChI
InChI=1S/C31H32N4O2S/c1-22(25-10-6-3-7-11-25)35(19-23-8-4-2-5-9-23)29(36)20-34(18-24-12-13-24)30(37)27-16-14-26(15-17-27)28-21-38-31(32)33-28/h2-11,14-17,21-22,24H,12-13,18-20H2,1H3,(H2,32,33)/t22-/m0/s1
InChIKey
BYTUIELPTWJOJL-QFIPXVFZSA-N
Compound name
4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-(cyclopropylmethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.2246 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.23188 212.9
[M+Na]+ 547.21382 215.0
[M-H]- 523.21732 227.7
[M+NH4]+ 542.25842 214.0
[M+K]+ 563.18776 210.1
[M+H-H2O]+ 507.22186 203.0
[M+HCOO]- 569.22280 231.1
[M+CH3COO]- 583.23845 219.4
[M+Na-2H]- 545.19927 210.1
[M]+ 524.22405 216.9
[M]- 524.22515 216.9
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.