CID 5272576

4-(2-aminothiazol-4-yl)-n-benzyl-n-[2-[benzyl-[(2-hydroxy-3-methoxy-phenyl)methyl]amino]-2-oxo-ethyl]benzamide

Structural Information

Molecular Formula
C34H32N4O4S
SMILES
COC1=CC=CC(=C1O)CN(CC2=CC=CC=C2)C(=O)CN(CC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)C5=CSC(=N5)N
InChI
InChI=1S/C34H32N4O4S/c1-42-30-14-8-13-28(32(30)40)21-37(19-24-9-4-2-5-10-24)31(39)22-38(20-25-11-6-3-7-12-25)33(41)27-17-15-26(16-18-27)29-23-43-34(35)36-29/h2-18,23,40H,19-22H2,1H3,(H2,35,36)
InChIKey
WJOITJMBAUGGLT-UHFFFAOYSA-N
Compound name
4-(2-amino-1,3-thiazol-4-yl)-N-benzyl-N-[2-[benzyl-[(2-hydroxy-3-methoxyphenyl)methyl]amino]-2-oxoethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.2144 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.22168 241.2
[M+Na]+ 615.20362 242.1
[M-H]- 591.20712 255.3
[M+NH4]+ 610.24822 242.6
[M+K]+ 631.17756 237.5
[M+H-H2O]+ 575.21166 228.6
[M+HCOO]- 637.21260 257.7
[M+CH3COO]- 651.22825 246.1
[M+Na-2H]- 613.18907 237.8
[M]+ 592.21385 244.5
[M]- 592.21495 244.5
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.