CID 6478189

Chembl319844

Structural Information

Molecular Formula
C36H41N5O8
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)[N+](=O)[O-])NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C36H41N5O8/c1-24(2)21-30(40-36(46)49-23-26-11-7-4-8-12-26)35(45)39-31(22-25-9-5-3-6-10-25)34(44)38-28(16-20-33(37)43)15-19-32(42)27-13-17-29(18-14-27)41(47)48/h3-15,17-19,24,28,30-31H,16,20-23H2,1-2H3,(H2,37,43)(H,38,44)(H,39,45)(H,40,46)/b19-15+/t28-,30+,31+/m1/s1
InChIKey
MZNHQFJVVBALFA-LJDHZRSZSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(4-nitrophenyl)-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

2
References

0
Patents

671.29553 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.30281 257.4
[M+Na]+ 694.28475 248.0
[M-H]- 670.28825 246.4
[M+NH4]+ 689.32935 246.6
[M+K]+ 710.25869 244.4
[M+H-H2O]+ 654.29279 249.0
[M+HCOO]- 716.29373 231.9
[M+CH3COO]- 730.30938 274.7
[M+Na-2H]- 692.27020 251.5
[M]+ 671.29498 220.0
[M]- 671.29608 220.0
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.