CID 468030

[(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-[(1s)-2-methyl-1-phenyl-propyl]carbamate

Structural Information

Molecular Formula
C39H46N4O8S
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)COC4=CC=CC5=C4C=CN=C5
InChI
InChI=1S/C39H46N4O8S/c1-25(2)34(27-15-10-7-11-16-27)43-38(46)50-23-32-35(51-32)30(21-26-13-8-6-9-14-26)41-37(45)36(39(3,4)52(5,47)48)42-33(44)24-49-31-18-12-17-28-22-40-20-19-29(28)31/h6-20,22,25,30,32,34-36H,21,23-24H2,1-5H3,(H,41,45)(H,42,44)(H,43,46)/t30-,32-,34-,35+,36+/m0/s1
InChIKey
LKELNHRZRFSFTI-KBPXXTOBSA-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-[(1S)-2-methyl-1-phenylpropyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.30365 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.31093 250.2
[M+Na]+ 753.29287 246.0
[M-H]- 729.29637 259.0
[M+NH4]+ 748.33747 239.2
[M+K]+ 769.26681 246.3
[M+H-H2O]+ 713.30091 240.8
[M+HCOO]- 775.30185 256.5
[M+CH3COO]- 789.31750 286.4
[M+Na-2H]- 751.27832 252.4
[M]+ 730.30310 258.6
[M]- 730.30420 258.6
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.