CID 465724

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

Structural Information

Molecular Formula
C33H47N3O7S
SMILES
CC(C)C(C(C)C)NC(=O)C[C@H]1[C@H](O1)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C33H47N3O7S/c1-21(2)28(22(3)4)35-27(37)19-26-29(43-26)25(18-23-14-10-8-11-15-23)34-31(38)30(33(5,6)44(7,40)41)36-32(39)42-20-24-16-12-9-13-17-24/h8-17,21-22,25-26,28-30H,18-20H2,1-7H3,(H,34,38)(H,35,37)(H,36,39)/t25-,26-,29+,30+/m0/s1
InChIKey
CMVLTLRCFNAPOZ-SRPPIYJJSA-N
Compound name
benzyl N-[(2R)-1-[[(1S)-1-[(2R,3S)-3-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]oxiran-2-yl]-2-phenylethyl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

629.3135 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.32078 233.2
[M+Na]+ 652.30272 229.6
[M-H]- 628.30622 240.5
[M+NH4]+ 647.34732 227.5
[M+K]+ 668.27666 229.3
[M+H-H2O]+ 612.31076 225.0
[M+HCOO]- 674.31170 240.8
[M+CH3COO]- 688.32735 271.4
[M+Na-2H]- 650.28817 230.3
[M]+ 629.31295 241.5
[M]- 629.31405 241.5
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.