CID 481943

[1r*,2s*,(2s*,3r*)]-n-[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-n,n-(1-oxopropyl)-l-valinamide

Structural Information

Molecular Formula
C33H50N4O6
SMILES
CCC(=O)N[C@@H](C(C)C)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/c1-7-29(40)37-30(22(2)3)31(41)35-25(18-23-14-10-8-11-15-23)27(38)20-34-21-28(39)26(19-24-16-12-9-13-17-24)36-32(42)43-33(4,5)6/h8-17,22,25-28,30,34,38-39H,7,18-21H2,1-6H3,(H,35,41)(H,36,42)(H,37,40)/t25-,26-,27+,28+,30-/m0/s1
InChIKey
RPHZAKFVWFPGNZ-ZYDWWTBCSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]-4-phenylbutyl]amino]-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 247.7
[M+Na]+ 621.36227 239.6
[M-H]- 597.36577 248.2
[M+NH4]+ 616.40687 233.0
[M+K]+ 637.33621 240.8
[M+H-H2O]+ 581.37031 237.6
[M+HCOO]- 643.37125 217.4
[M+CH3COO]- 657.38690 269.1
[M+Na-2H]- 619.34772 239.4
[M]+ 598.37250 246.8
[M]- 598.37360 246.8
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.