CID 465751

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

Structural Information

Molecular Formula
C28H45N3O7S
SMILES
CCOC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H]2[C@@H](O2)CC(=O)NC(C(C)C)C(C)C)C(C)(C)S(=O)(=O)C
InChI
InChI=1S/C28H45N3O7S/c1-9-37-27(34)31-25(28(6,7)39(8,35)36)26(33)29-20(15-19-13-11-10-12-14-19)24-21(38-24)16-22(32)30-23(17(2)3)18(4)5/h10-14,17-18,20-21,23-25H,9,15-16H2,1-8H3,(H,29,33)(H,30,32)(H,31,34)/t20-,21-,24+,25+/m0/s1
InChIKey
NHUDZLPZWMSLAD-KXTAGPOFSA-N
Compound name
ethyl 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

567.29785 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.30513 221.8
[M+Na]+ 590.28707 219.5
[M-H]- 566.29057 226.8
[M+NH4]+ 585.33167 233.7
[M+K]+ 606.26101 219.1
[M+H-H2O]+ 550.29511 214.4
[M+HCOO]- 612.29605 223.6
[M+CH3COO]- 626.31170 261.6
[M+Na-2H]- 588.27252 218.0
[M]+ 567.29730 231.0
[M]- 567.29840 231.0
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.