CID 465739

(2r)-n-[(1s)-1-[(2r,3s)-3-[2-[(1-isopropyl-2-methyl-propyl)amino]-2-oxo-ethyl]oxiran-2-yl]-2-phenyl-ethyl]-3-methyl-3-methylsulfonyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide

Structural Information

Molecular Formula
C31H50N4O6S
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)CN3CCCC3
InChI
InChI=1S/C31H50N4O6S/c1-20(2)27(21(3)4)33-25(36)18-24-28(41-24)23(17-22-13-9-8-10-14-22)32-30(38)29(31(5,6)42(7,39)40)34-26(37)19-35-15-11-12-16-35/h8-10,13-14,20-21,23-24,27-29H,11-12,15-19H2,1-7H3,(H,32,38)(H,33,36)(H,34,37)/t23-,24-,28+,29+/m0/s1
InChIKey
HZYSMQGWDRVTOU-OMICENBGSA-N
Compound name
(2R)-N-[(1S)-1-[(2R,3S)-3-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]oxiran-2-yl]-2-phenylethyl]-3-methyl-3-methylsulfonyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.3451 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.35238 229.2
[M+Na]+ 629.33432 225.0
[M-H]- 605.33782 235.5
[M+NH4]+ 624.37892 225.1
[M+K]+ 645.30826 224.0
[M+H-H2O]+ 589.34236 222.8
[M+HCOO]- 651.34330 234.1
[M+CH3COO]- 665.35895 267.5
[M+Na-2H]- 627.31977 223.9
[M]+ 606.34455 234.6
[M]- 606.34565 234.6
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.