CID 482031

[1s-[1r*,2s*(2s*,3r*)]]-[3-[[3-[[3,3-dimethyl-2-[(methylamino)carbnyl]-1-oxobutyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamic acid, 1,1-dimethylethyl elster

Structural Information

Molecular Formula
C33H50N4O6
SMILES
CC(C)(C)C(C(=O)NC)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C33H50N4O6/c1-32(2,3)28(29(40)34-7)30(41)36-24(18-22-14-10-8-11-15-22)26(38)20-35-21-27(39)25(19-23-16-12-9-13-17-23)37-31(42)43-33(4,5)6/h8-17,24-28,35,38-39H,18-21H2,1-7H3,(H,34,40)(H,36,41)(H,37,42)/t24-,25-,26+,27+,28?/m0/s1
InChIKey
SWGHAYCQWBQXDL-BKKVZXTCSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[3,3-dimethyl-2-(methylcarbamoyl)butanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.37305 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.38033 244.6
[M+Na]+ 621.36227 237.1
[M-H]- 597.36577 245.4
[M+NH4]+ 616.40687 227.0
[M+K]+ 637.33621 238.6
[M+H-H2O]+ 581.37031 235.1
[M+HCOO]- 643.37125 214.9
[M+CH3COO]- 657.38690 268.0
[M+Na-2H]- 619.34772 239.1
[M]+ 598.37250 243.7
[M]- 598.37360 243.7
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.