CID 6478170

Chembl319205

Structural Information

Molecular Formula
C36H43N5O6
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)NC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C36H43N5O6/c1-25(2)22-30(41-36(46)47-24-27-14-8-4-9-15-27)35(45)40-31(23-26-12-6-3-7-13-26)34(44)39-29(18-20-32(37)42)19-21-33(43)38-28-16-10-5-11-17-28/h3-17,19,21,25,29-31H,18,20,22-24H2,1-2H3,(H2,37,42)(H,38,43)(H,39,44)(H,40,45)(H,41,46)/b21-19+/t29-,30-,31-/m0/s1
InChIKey
ACAYEPJEVAVJCP-FIHJBQEISA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-anilino-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

641.32135 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.32863 255.5
[M+Na]+ 664.31057 247.2
[M-H]- 640.31407 260.8
[M+NH4]+ 659.35517 251.8
[M+K]+ 680.28451 246.9
[M+H-H2O]+ 624.31861 242.8
[M+HCOO]- 686.31955 271.2
[M+CH3COO]- 700.33520 279.7
[M+Na-2H]- 662.29602 248.1
[M]+ 641.32080 253.1
[M]- 641.32190 253.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.