CID 465738

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

Structural Information

Molecular Formula
C34H48N4O6S
SMILES
CC(C)[C@H](C1=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/C34H48N4O6S/c1-23(2)30(25-16-10-7-11-17-25)36-28(39)21-27-31(44-27)26(20-24-14-8-6-9-15-24)35-33(41)32(34(3,4)45(5,42)43)37-29(40)22-38-18-12-13-19-38/h6-11,14-17,23,26-27,30-32H,12-13,18-22H2,1-5H3,(H,35,41)(H,36,39)(H,37,40)/t26-,27-,30+,31+,32+/m0/s1
InChIKey
WTLATSIBCPCHNV-TUNGQHRTSA-N
Compound name
(2R)-3-methyl-N-[(1S)-1-[(2R,3S)-3-[2-[[(1R)-2-methyl-1-phenylpropyl]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

640.32947 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.33675 233.2
[M+Na]+ 663.31869 228.9
[M-H]- 639.32219 242.2
[M+NH4]+ 658.36329 227.2
[M+K]+ 679.29263 227.6
[M+H-H2O]+ 623.32673 226.0
[M+HCOO]- 685.32767 239.6
[M+CH3COO]- 699.34332 271.1
[M+Na-2H]- 661.30414 230.1
[M]+ 640.32892 237.5
[M]- 640.33002 237.5
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.