CID 481978

[1r*,2s*(2s*,3r*)]-n,n-[[(2-benzoxazolyl)methoxy]carbony]-n-[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-[(4-hydroxyphenyl)methyl]propyl]-l-valinamide

Structural Information

Molecular Formula
C39H51N5O9
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)NC(=O)OCC3=NC4=CC=CC=C4O3
InChI
InChI=1S/C39H51N5O9/c1-24(2)35(44-37(49)51-23-34-41-28-13-9-10-14-33(28)52-34)36(48)42-29(20-26-15-17-27(45)18-16-26)31(46)21-40-22-32(47)30(19-25-11-7-6-8-12-25)43-38(50)53-39(3,4)5/h6-18,24,29-32,35,40,45-47H,19-23H2,1-5H3,(H,42,48)(H,43,50)(H,44,49)/t29-,30-,31+,32+,35-/m0/s1
InChIKey
WCLXHWSKLDJQIS-SEMKUFMMSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(1,3-benzoxazol-2-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-2-hydroxy-4-(4-hydroxyphenyl)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

733.36865 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.37593 262.5
[M+Na]+ 756.35787 267.1
[M-H]- 732.36137 266.1
[M+NH4]+ 751.40247 266.7
[M+K]+ 772.33181 261.9
[M+H-H2O]+ 716.36591 242.1
[M+HCOO]- 778.36685 267.5
[M+CH3COO]- 792.38250 289.2
[M+Na-2H]- 754.34332 288.0
[M]+ 733.36810 301.1
[M]- 733.36920 301.1
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.