CID 6478180

Chembl264800

Structural Information

Molecular Formula
C33H43N5O7
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)N2CCCO2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C33H43N5O7/c1-23(2)20-27(37-33(43)44-22-25-12-7-4-8-13-25)32(42)36-28(21-24-10-5-3-6-11-24)31(41)35-26(14-16-29(34)39)15-17-30(40)38-18-9-19-45-38/h3-8,10-13,15,17,23,26-28H,9,14,16,18-22H2,1-2H3,(H2,34,39)(H,35,41)(H,36,42)(H,37,43)/b17-15+/t26-,27-,28-/m0/s1
InChIKey
SCDSVMNJMUYJKQ-MZNYXOLUSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(1,2-oxazolidin-2-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

621.3162 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.32348 251.0
[M+Na]+ 644.30542 242.7
[M-H]- 620.30892 256.3
[M+NH4]+ 639.35002 247.7
[M+K]+ 660.27936 243.9
[M+H-H2O]+ 604.31346 239.3
[M+HCOO]- 666.31440 263.0
[M+CH3COO]- 680.33005 272.0
[M+Na-2H]- 642.29087 241.6
[M]+ 621.31565 249.0
[M]- 621.31675 249.0
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.