CID 467227

(1-{(s)-1-[(2r,3s)-3-(tert-butoxycarbonylamino-methyl)-oxiranyl]-2-phenyl-ethylcarbamoyl}-2-methyl-propyl)-carbamic acid benzyl ester

Structural Information

Molecular Formula
C29H39N3O6
SMILES
CC(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H]2[C@@H](O2)CNC(=O)OC(C)(C)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C29H39N3O6/c1-19(2)24(32-28(35)36-18-21-14-10-7-11-15-21)26(33)31-22(16-20-12-8-6-9-13-20)25-23(37-25)17-30-27(34)38-29(3,4)5/h6-15,19,22-25H,16-18H2,1-5H3,(H,30,34)(H,31,33)(H,32,35)/t22-,23-,24?,25+/m0/s1
InChIKey
IXFQNCFTJOTCBQ-HVARWOKBSA-N
Compound name
benzyl N-[3-methyl-1-[[(1S)-1-[(2R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxiran-2-yl]-2-phenylethyl]amino]-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.2839 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.29118 219.7
[M+Na]+ 548.27312 219.2
[M-H]- 524.27662 228.5
[M+NH4]+ 543.31772 218.2
[M+K]+ 564.24706 218.5
[M+H-H2O]+ 508.28116 210.6
[M+HCOO]- 570.28210 236.3
[M+CH3COO]- 584.29775 253.8
[M+Na-2H]- 546.25857 217.9
[M]+ 525.28335 226.1
[M]- 525.28445 226.1
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.