CID 5272577

4-(2-aminothiazol-4-yl)-n-benzyl-n-[2-[benzyl-[(1-hydroxycyclohexyl)methyl]amino]-2-oxo-ethyl]benzamide

Structural Information

Molecular Formula
C33H36N4O3S
SMILES
C1CCC(CC1)(CN(CC2=CC=CC=C2)C(=O)CN(CC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)C5=CSC(=N5)N)O
InChI
InChI=1S/C33H36N4O3S/c34-32-35-29(23-41-32)27-14-16-28(17-15-27)31(39)36(20-25-10-4-1-5-11-25)22-30(38)37(21-26-12-6-2-7-13-26)24-33(40)18-8-3-9-19-33/h1-2,4-7,10-17,23,40H,3,8-9,18-22,24H2,(H2,34,35)
InChIKey
ZERKPLKGELHGNB-UHFFFAOYSA-N
Compound name
4-(2-amino-1,3-thiazol-4-yl)-N-benzyl-N-[2-[benzyl-[(1-hydroxycyclohexyl)methyl]amino]-2-oxoethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.2508 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.25808 233.1
[M+Na]+ 591.24002 231.6
[M-H]- 567.24352 245.5
[M+NH4]+ 586.28462 237.0
[M+K]+ 607.21396 227.0
[M+H-H2O]+ 551.24806 221.0
[M+HCOO]- 613.24900 246.0
[M+CH3COO]- 627.26465 237.2
[M+Na-2H]- 589.22547 230.1
[M]+ 568.25025 230.6
[M]- 568.25135 230.6
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.