CID 468028

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

Structural Information

Molecular Formula
C35H46N4O7S
SMILES
CC(C)C(C(C)C)NC(=O)OC[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)C3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C35H46N4O7S/c1-21(2)29(22(3)4)38-34(42)45-20-28-30(46-28)27(19-23-13-9-8-10-14-23)37-33(41)31(35(5,6)47(7,43)44)39-32(40)26-18-17-24-15-11-12-16-25(24)36-26/h8-18,21-22,27-31H,19-20H2,1-7H3,(H,37,41)(H,38,42)(H,39,40)/t27-,28-,30+,31+/m0/s1
InChIKey
NJWZMSXJWKKPET-AKLWJSIYSA-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-(2,4-dimethylpentan-3-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.3087 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.31598 241.0
[M+Na]+ 689.29792 237.9
[M-H]- 665.30142 247.7
[M+NH4]+ 684.34252 233.3
[M+K]+ 705.27186 237.6
[M+H-H2O]+ 649.30596 232.9
[M+HCOO]- 711.30690 246.3
[M+CH3COO]- 725.32255 278.5
[M+Na-2H]- 687.28337 240.6
[M]+ 666.30815 249.5
[M]- 666.30925 249.5
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.