CID 465737

(2r)-n-[(1s)-1-[(2r,3s)-3-[2-[[(1s)-1-benzyl-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
C35H50N4O6S
SMILES
CC(C)[C@H](CC1=CC=CC=C1)NC(=O)C[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)CN4CCCC4
InChI
InChI=1S/C35H50N4O6S/c1-24(2)27(20-25-14-8-6-9-15-25)36-30(40)22-29-32(45-29)28(21-26-16-10-7-11-17-26)37-34(42)33(35(3,4)46(5,43)44)38-31(41)23-39-18-12-13-19-39/h6-11,14-17,24,27-29,32-33H,12-13,18-23H2,1-5H3,(H,36,40)(H,37,42)(H,38,41)/t27-,28-,29-,32+,33+/m0/s1
InChIKey
IOPAFDPMGZOPRS-MXMNKYBYSA-N
Compound name
(2R)-3-methyl-N-[(1S)-1-[(2R,3S)-3-[2-[[(2S)-3-methyl-1-phenylbutan-2-yl]amino]-2-oxoethyl]oxiran-2-yl]-2-phenylethyl]-3-methylsulfonyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.3451 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.35238 236.7
[M+Na]+ 677.33432 231.9
[M-H]- 653.33782 245.5
[M+NH4]+ 672.37892 230.2
[M+K]+ 693.30826 230.6
[M+H-H2O]+ 637.34236 229.4
[M+HCOO]- 699.34330 242.9
[M+CH3COO]- 713.35895 273.7
[M+Na-2H]- 675.31977 233.3
[M]+ 654.34455 241.4
[M]- 654.34565 241.4
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.