CID 5272575

4-(2-aminothiazol-4-yl)-n-benzyl-n-[2-[benzyl(thiazol-2-ylmethyl)amino]-2-oxo-ethyl]benzamide

Structural Information

Molecular Formula
C30H27N5O2S2
SMILES
C1=CC=C(C=C1)CN(CC2=NC=CS2)C(=O)CN(CC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)C5=CSC(=N5)N
InChI
InChI=1S/C30H27N5O2S2/c31-30-33-26(21-39-30)24-11-13-25(14-12-24)29(37)35(18-23-9-5-2-6-10-23)20-28(36)34(19-27-32-15-16-38-27)17-22-7-3-1-4-8-22/h1-16,21H,17-20H2,(H2,31,33)
InChIKey
UMFGVZVZRNOWIG-UHFFFAOYSA-N
Compound name
4-(2-amino-1,3-thiazol-4-yl)-N-benzyl-N-[2-[benzyl(1,3-thiazol-2-ylmethyl)amino]-2-oxoethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.16064 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.16792 228.6
[M+Na]+ 576.14986 233.1
[M-H]- 552.15336 243.8
[M+NH4]+ 571.19446 234.1
[M+K]+ 592.12380 227.0
[M+H-H2O]+ 536.15790 218.5
[M+HCOO]- 598.15884 244.1
[M+CH3COO]- 612.17449 235.5
[M+Na-2H]- 574.13531 226.4
[M]+ 553.16009 233.5
[M]- 553.16119 233.5
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.