CID 65024

161302-40-5

Structural Information

Molecular Formula
C36H54N4O9
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)OCC(=O)N3CCOCC3)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C36H54N4O9/c1-35(2,3)48-33(44)38-28(20-25-10-8-7-9-11-25)30(41)22-37-23-31(42)29(39-34(45)49-36(4,5)6)21-26-12-14-27(15-13-26)47-24-32(43)40-16-18-46-19-17-40/h7-15,28-31,37,41-42H,16-24H2,1-6H3,(H,38,44)(H,39,45)/t28-,29-,30+,31+/m0/s1
InChIKey
OQHZMGOXOOOFEE-SYQUUIDJSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]butyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

489
Patents

686.3891 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.39638 257.2
[M+Na]+ 709.37832 247.7
[M-H]- 685.38182 259.6
[M+NH4]+ 704.42292 249.3
[M+K]+ 725.35226 251.6
[M+H-H2O]+ 669.38636 246.2
[M+HCOO]- 731.38730 261.5
[M+CH3COO]- 745.40295 278.4
[M+Na-2H]- 707.36377 253.4
[M]+ 686.38855 257.6
[M]- 686.38965 257.6
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

patents stripe