CID 463296

162540-08-1

Structural Information

Molecular Formula
C38H50N4O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=C(C=C2)OCC3=NC4=CC=CC=C4O3)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C38H50N4O8/c1-37(2,3)49-35(45)41-29(20-25-12-8-7-9-13-25)31(43)22-39-23-32(44)30(42-36(46)50-38(4,5)6)21-26-16-18-27(19-17-26)47-24-34-40-28-14-10-11-15-33(28)48-34/h7-19,29-32,39,43-44H,20-24H2,1-6H3,(H,41,45)(H,42,46)/t29-,30-,31+,32+/m0/s1
InChIKey
WNDVEZVRDLTINH-GASGPIRDSA-N
Compound name
tert-butyl N-[(2S,3R)-1-[4-(1,3-benzoxazol-2-ylmethoxy)phenyl]-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

690.36285 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.37013 262.5
[M+Na]+ 713.35207 256.8
[M-H]- 689.35557 268.1
[M+NH4]+ 708.39667 257.5
[M+K]+ 729.32601 259.2
[M+H-H2O]+ 673.36011 251.8
[M+HCOO]- 735.36105 272.1
[M+CH3COO]- 749.37670 278.9
[M+Na-2H]- 711.33752 261.7
[M]+ 690.36230 268.5
[M]- 690.36340 268.5
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.