CID 468026

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

Structural Information

Molecular Formula
C39H46N4O7S
SMILES
CC(C)[C@@H](CC1=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/C39H46N4O7S/c1-25(2)31(22-26-14-8-6-9-15-26)42-38(46)49-24-33-34(50-33)32(23-27-16-10-7-11-17-27)41-37(45)35(39(3,4)51(5,47)48)43-36(44)30-21-20-28-18-12-13-19-29(28)40-30/h6-21,25,31-35H,22-24H2,1-5H3,(H,41,45)(H,42,46)(H,43,44)/t31-,32+,33+,34-,35-/m1/s1
InChIKey
YVQVUYXKQALVFT-NDFHSCBSSA-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-[(2R)-3-methyl-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.3087 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.31598 248.0
[M+Na]+ 737.29792 244.3
[M-H]- 713.30142 256.9
[M+NH4]+ 732.34252 237.8
[M+K]+ 753.27186 243.7
[M+H-H2O]+ 697.30596 238.7
[M+HCOO]- 759.30690 254.2
[M+CH3COO]- 773.32255 284.4
[M+Na-2H]- 735.28337 249.6
[M]+ 714.30815 255.2
[M]- 714.30925 255.2
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.