CID 6478190

Chembl94875

Structural Information

Molecular Formula
C37H41N5O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)/C=C/C(=O)C2=CC=C(C=C2)C#N)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C37H41N5O6/c1-25(2)21-31(42-37(47)48-24-28-11-7-4-8-12-28)36(46)41-32(22-26-9-5-3-6-10-26)35(45)40-30(18-20-34(39)44)17-19-33(43)29-15-13-27(23-38)14-16-29/h3-17,19,25,30-32H,18,20-22,24H2,1-2H3,(H2,39,44)(H,40,45)(H,41,46)(H,42,47)/b19-17+/t30-,31+,32+/m1/s1
InChIKey
TUEQGQQSTFAOAF-MHBGCLRISA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(4-cyanophenyl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

651.30566 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.31294 271.3
[M+Na]+ 674.29488 267.2
[M-H]- 650.29838 274.1
[M+NH4]+ 669.33948 267.1
[M+K]+ 690.26882 264.2
[M+H-H2O]+ 634.30292 252.6
[M+HCOO]- 696.30386 281.7
[M+CH3COO]- 710.31951 281.8
[M+Na-2H]- 672.28033 260.3
[M]+ 651.30511 264.1
[M]- 651.30621 264.1
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.