CID 481880

1,1-dimethylethyl 1,1-dimethyl-2-phenylethyl ester

Structural Information

Molecular Formula
C36H49N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)CC3=CC=CC=C3)O)O
InChI
InChI=1S/C36H49N3O6/c1-35(2,3)44-33(42)38-29(21-26-15-9-6-10-16-26)31(40)24-37-25-32(41)30(22-27-17-11-7-12-18-27)39-34(43)45-36(4,5)23-28-19-13-8-14-20-28/h6-20,29-32,37,40-41H,21-25H2,1-5H3,(H,38,42)(H,39,43)/t29-,30-,31+,32+/m0/s1
InChIKey
XRBOHUZJHKCPJV-GASGPIRDSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methyl-1-phenylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.3621 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.36938 248.4
[M+Na]+ 642.35132 241.3
[M-H]- 618.35482 251.9
[M+NH4]+ 637.39592 245.9
[M+K]+ 658.32526 240.7
[M+H-H2O]+ 602.35936 237.3
[M+HCOO]- 664.36030 258.9
[M+CH3COO]- 678.37595 266.7
[M+Na-2H]- 640.33677 245.8
[M]+ 619.36155 248.4
[M]- 619.36265 248.4
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.