CID 6478203

Chembl327828

Structural Information

Molecular Formula
C34H44N6O7
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)N2CCN(C2=O)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C34H44N6O7/c1-23(2)20-27(38-33(45)47-22-25-12-8-5-9-13-25)32(44)37-28(21-24-10-6-4-7-11-24)31(43)36-26(14-16-29(35)41)15-17-30(42)40-19-18-39(3)34(40)46/h4-13,15,17,23,26-28H,14,16,18-22H2,1-3H3,(H2,35,41)(H,36,43)(H,37,44)(H,38,45)/b17-15+/t26-,27-,28-/m0/s1
InChIKey
JQPHYDSHPTZXGK-MZNYXOLUSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(3-methyl-2-oxoimidazolidin-1-yl)-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

648.32715 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.33443 252.1
[M+Na]+ 671.31637 245.0
[M-H]- 647.31987 256.4
[M+NH4]+ 666.36097 248.2
[M+K]+ 687.29031 245.2
[M+H-H2O]+ 631.32441 240.6
[M+HCOO]- 693.32535 263.8
[M+CH3COO]- 707.34100 278.8
[M+Na-2H]- 669.30182 241.6
[M]+ 648.32660 250.7
[M]- 648.32770 250.7
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.