CID 468027

[(2s,3r)-3-[(1s)-1-[[(2r)-3-methyl-3-methylsulfonyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-phenyl-ethyl]oxiran-2-yl]methyl n-[(1s)-2-methyl-1-phenyl-propyl]carbamate

Structural Information

Molecular Formula
C38H44N4O7S
SMILES
CC(C)[C@@H](C1=CC=CC=C1)NC(=O)OC[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)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C38H44N4O7S/c1-24(2)32(27-17-10-7-11-18-27)41-37(45)48-23-31-33(49-31)30(22-25-14-8-6-9-15-25)40-36(44)34(38(3,4)50(5,46)47)42-35(43)29-21-20-26-16-12-13-19-28(26)39-29/h6-21,24,30-34H,22-23H2,1-5H3,(H,40,44)(H,41,45)(H,42,43)/t30-,31-,32-,33+,34+/m0/s1
InChIKey
MNFFQSZQMDEJPD-KSVMHDQPSA-N
Compound name
[(2S,3R)-3-[(1S)-1-[[(2R)-3-methyl-3-methylsulfonyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-phenylethyl]oxiran-2-yl]methyl N-[(1S)-2-methyl-1-phenylpropyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

700.2931 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.30038 244.5
[M+Na]+ 723.28232 241.3
[M-H]- 699.28582 253.6
[M+NH4]+ 718.32692 234.9
[M+K]+ 739.25626 240.8
[M+H-H2O]+ 683.29036 235.3
[M+HCOO]- 745.29130 251.1
[M+CH3COO]- 759.30695 281.9
[M+Na-2H]- 721.26777 246.5
[M]+ 700.29255 251.5
[M]- 700.29365 251.5
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.