CID 481912

[(2s)-2,3-dihydroxypropyl] n-[(1s)-1-[[(1s,2r)-1-benzyl-3-[[(2r,3s)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C34H52N4O9
SMILES
CC(C)[C@@H](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)NC(=O)OC[C@H](CO)O
InChI
InChI=1S/C34H52N4O9/c1-22(2)30(38-32(44)46-21-25(40)20-39)31(43)36-26(16-23-12-8-6-9-13-23)28(41)18-35-19-29(42)27(17-24-14-10-7-11-15-24)37-33(45)47-34(3,4)5/h6-15,22,25-30,35,39-42H,16-21H2,1-5H3,(H,36,43)(H,37,45)(H,38,44)/t25-,26-,27-,28+,29+,30-/m0/s1
InChIKey
VRFQEWXOOICOEY-BJSMOIIYSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2,3-dihydroxypropoxy]carbonylamino]-3-methylbutanoyl]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

660.3734 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.38068 229.3
[M+Na]+ 683.36262 241.6
[M-H]- 659.36612 240.9
[M+NH4]+ 678.40722 236.6
[M+K]+ 699.33656 235.1
[M+H-H2O]+ 643.37066 244.2
[M+HCOO]- 705.37160 216.0
[M+CH3COO]- 719.38725 275.0
[M+Na-2H]- 681.34807 277.1
[M]+ 660.37285 219.8
[M]- 660.37395 219.8
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.