CID 515808

3-pyridylmethyl n-[(1s,2s,4s)-1-benzyl-2-hydroxy-4-[[(2s)-2-[(3-methoxyisoxazol-5-yl)methoxycarbonylamino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C36H43N5O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CC(=NO4)OC
InChI
InChI=1S/C36H43N5O8/c1-24(2)33(40-36(45)48-23-29-20-32(46-3)41-49-29)34(43)38-28(17-25-11-6-4-7-12-25)19-31(42)30(18-26-13-8-5-9-14-26)39-35(44)47-22-27-15-10-16-37-21-27/h4-16,20-21,24,28,30-31,33,42H,17-19,22-23H2,1-3H3,(H,38,43)(H,39,44)(H,40,45)/t28-,30-,31-,33-/m0/s1
InChIKey
IKFPJNVIPSEWQZ-JMMYJUTGSA-N
Compound name
(3-methoxy-1,2-oxazol-5-yl)methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

673.31116 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.31844 254.4
[M+Na]+ 696.30038 247.4
[M-H]- 672.30388 261.9
[M+NH4]+ 691.34498 247.3
[M+K]+ 712.27432 249.3
[M+H-H2O]+ 656.30842 241.1
[M+HCOO]- 718.30936 266.6
[M+CH3COO]- 732.32501 275.8
[M+Na-2H]- 694.28583 249.2
[M]+ 673.31061 258.1
[M]- 673.31171 258.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.