CID 465734

[(r)-1-((s)-1-{(2r,3s)-3-[((s)-1-benzyl-2-methyl-propylcarbamoyl)-methyl]-oxiranyl}-2-phenyl-ethylcarbamoyl)-2-methanesulfonyl-2-methyl-propyl]-carbamic acid pyridin-4-ylmethyl ester

Structural Information

Molecular Formula
C36H46N4O7S
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)OCC4=CC=NC=C4
InChI
InChI=1S/C36H46N4O7S/c1-24(2)28(20-25-12-8-6-9-13-25)38-31(41)22-30-32(47-30)29(21-26-14-10-7-11-15-26)39-34(42)33(36(3,4)48(5,44)45)40-35(43)46-23-27-16-18-37-19-17-27/h6-19,24,28-30,32-33H,20-23H2,1-5H3,(H,38,41)(H,39,42)(H,40,43)/t28-,29-,30-,32+,33+/m0/s1
InChIKey
QADHKJFLTZEOCC-AYJHKEKYSA-N
Compound name
pyridin-4-ylmethyl N-[(2R)-3-methyl-1-[[(1S)-1-[(2R,3S)-3-[2-[[(2S)-3-methyl-1-phenylbutan-2-yl]amino]-2-oxoethyl]oxiran-2-yl]-2-phenylethyl]amino]-3-methylsulfonyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.3087 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.31598 242.9
[M+Na]+ 701.29792 239.0
[M-H]- 677.30142 251.6
[M+NH4]+ 696.34252 233.4
[M+K]+ 717.27186 238.0
[M+H-H2O]+ 661.30596 233.3
[M+HCOO]- 723.30690 250.8
[M+CH3COO]- 737.32255 277.3
[M+Na-2H]- 699.28337 242.7
[M]+ 678.30815 250.1
[M]- 678.30925 250.1
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.