CID 5272599

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

Structural Information

Molecular Formula
C30H28N4O2S
SMILES
C[C@@H](C1=CC=CC=C1)N(CC2=CC=CC=C2)C(=O)CN(CC#C)C(=O)C3=CC=C(C=C3)C4=CSC(=N4)N
InChI
InChI=1S/C30H28N4O2S/c1-3-18-33(29(36)26-16-14-25(15-17-26)27-21-37-30(31)32-27)20-28(35)34(19-23-10-6-4-7-11-23)22(2)24-12-8-5-9-13-24/h1,4-17,21-22H,18-20H2,2H3,(H2,31,32)/t22-/m0/s1
InChIKey
ZASHYZFZXCPXQU-QFIPXVFZSA-N
Compound name
4-(2-amino-1,3-thiazol-4-yl)-N-[2-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-prop-2-ynylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.1933 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.20058 238.2
[M+Na]+ 531.18252 242.6
[M-H]- 507.18602 246.0
[M+NH4]+ 526.22712 242.5
[M+K]+ 547.15646 234.5
[M+H-H2O]+ 491.19056 220.3
[M+HCOO]- 553.19150 248.7
[M+CH3COO]- 567.20715 252.5
[M+Na-2H]- 529.16797 231.2
[M]+ 508.19275 233.4
[M]- 508.19385 233.4
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.