CID 6478181

Chembl97274

Structural Information

Molecular Formula
C34H45N5O7
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)N2CCCCO2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C34H45N5O7/c1-24(2)21-28(38-34(44)45-23-26-13-7-4-8-14-26)33(43)37-29(22-25-11-5-3-6-12-25)32(42)36-27(15-17-30(35)40)16-18-31(41)39-19-9-10-20-46-39/h3-8,11-14,16,18,24,27-29H,9-10,15,17,19-23H2,1-2H3,(H2,35,40)(H,36,42)(H,37,43)(H,38,44)/b18-16+/t27-,28-,29-/m0/s1
InChIKey
LTPQXDLMYSNFMX-JTZWRHFGSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(oxazinan-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

635.3319 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.33918 252.7
[M+Na]+ 658.32112 243.4
[M-H]- 634.32462 256.8
[M+NH4]+ 653.36572 246.8
[M+K]+ 674.29506 244.6
[M+H-H2O]+ 618.32916 240.1
[M+HCOO]- 680.33010 262.2
[M+CH3COO]- 694.34575 275.8
[M+Na-2H]- 656.30657 244.3
[M]+ 635.33135 249.0
[M]- 635.33245 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.