CID 467225

Benzyl n-[(1s)-1-benzyl-2-[[2-[[(1s)-1-[(2r,3s)-3-isobutyloxiran-2-yl]-2-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamate

Structural Information

Molecular Formula
C33H39N3O5
SMILES
CC(C)C[C@H]1[C@H](O1)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C33H39N3O5/c1-23(2)18-29-31(41-29)27(19-24-12-6-3-7-13-24)35-30(37)21-34-32(38)28(20-25-14-8-4-9-15-25)36-33(39)40-22-26-16-10-5-11-17-26/h3-17,23,27-29,31H,18-22H2,1-2H3,(H,34,38)(H,35,37)(H,36,39)/t27-,28-,29-,31+/m0/s1
InChIKey
NWCMWKZRVHIQRP-MGUFQOSJSA-N
Compound name
benzyl N-[(2S)-1-[[2-[[(1S)-1-[(2R,3S)-3-(2-methylpropyl)oxiran-2-yl]-2-phenylethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.289 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.29628 225.9
[M+Na]+ 580.27822 224.3
[M-H]- 556.28172 236.8
[M+NH4]+ 575.32282 222.2
[M+K]+ 596.25216 222.0
[M+H-H2O]+ 540.28626 215.2
[M+HCOO]- 602.28720 243.9
[M+CH3COO]- 616.30285 259.6
[M+Na-2H]- 578.26367 223.5
[M]+ 557.28845 230.0
[M]- 557.28955 230.0
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.