CID 482047

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

Structural Information

Molecular Formula
C33H50N4O7
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)O
InChI
InChI=1S/C33H50N4O7/c1-31(2,3)33(43,28(40)34-7)29(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)37-30(42)44-32(4,5)6/h8-17,24-27,35,38-39,43H,18-21H2,1-7H3,(H,34,40)(H,36,41)(H,37,42)/t24-,25-,26+,27+,33?/m0/s1
InChIKey
DMNHMBXABFWHCW-YEXXTKKOSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[2-hydroxy-3,3-dimethyl-2-(methylcarbamoyl)butanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.3679 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.37518 242.1
[M+Na]+ 637.35712 234.4
[M-H]- 613.36062 224.2
[M+NH4]+ 632.40172 218.5
[M+K]+ 653.33106 236.5
[M+H-H2O]+ 597.36516 233.3
[M+HCOO]- 659.36610 209.6
[M+CH3COO]- 673.38175 267.8
[M+Na-2H]- 635.34257 239.8
[M]+ 614.36735 240.8
[M]- 614.36845 240.8
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.