CID 468029

[(2s,3r)-3-[(1s)-1-[[(2r)-2-[[2-(5-isoquinolyloxy)acetyl]amino]-3-methyl-3-methylsulfonyl-butanoyl]amino]-2-phenyl-ethyl]oxiran-2-yl]methyl n-[(1r)-1-benzyl-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C40H48N4O8S
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)COC4=CC=CC5=C4C=CN=C5
InChI
InChI=1S/C40H48N4O8S/c1-26(2)31(21-27-13-8-6-9-14-27)43-39(47)51-24-34-36(52-34)32(22-28-15-10-7-11-16-28)42-38(46)37(40(3,4)53(5,48)49)44-35(45)25-50-33-18-12-17-29-23-41-20-19-30(29)33/h6-20,23,26,31-32,34,36-37H,21-22,24-25H2,1-5H3,(H,42,46)(H,43,47)(H,44,45)/t31-,32+,34+,36-,37-/m1/s1
InChIKey
OEDMTEUIBZDMBG-GGBNNUIMSA-N
Compound name
[(2S,3R)-3-[(1S)-1-[[(2R)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methyl-3-methylsulfonylbutanoyl]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

744.3193 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.32658 253.6
[M+Na]+ 767.30852 248.9
[M-H]- 743.31202 262.1
[M+NH4]+ 762.35312 242.0
[M+K]+ 783.28246 249.1
[M+H-H2O]+ 727.31656 244.0
[M+HCOO]- 789.31750 259.6
[M+CH3COO]- 803.33315 288.9
[M+Na-2H]- 765.29397 255.4
[M]+ 744.31875 262.3
[M]- 744.31985 262.3
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.