CID 475233

N-[(1s,2r)-1-benzyl-4-[[(1s)-1-benzyl-2-(tert-butylamino)-2-oxo-ethyl]-methyl-amino]-2-hydroxy-butyl]-3-hydroxy-2-methyl-benzamide

Structural Information

Molecular Formula
C33H43N3O4
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CCN(C)[C@@H](CC3=CC=CC=C3)C(=O)NC(C)(C)C)O
InChI
InChI=1S/C33H43N3O4/c1-23-26(17-12-18-29(23)37)31(39)34-27(21-24-13-8-6-9-14-24)30(38)19-20-36(5)28(32(40)35-33(2,3)4)22-25-15-10-7-11-16-25/h6-18,27-28,30,37-38H,19-22H2,1-5H3,(H,34,39)(H,35,40)/t27-,28-,30+/m0/s1
InChIKey
POEQQKJMPADYBZ-TWLDFKIOSA-N
Compound name
N-[(2S,3R)-5-[[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-hydroxy-1-phenylpentan-2-yl]-3-hydroxy-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

545.3254 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.33268 236.4
[M+Na]+ 568.31462 233.0
[M-H]- 544.31812 242.4
[M+NH4]+ 563.35922 238.2
[M+K]+ 584.28856 230.9
[M+H-H2O]+ 528.32266 225.5
[M+HCOO]- 590.32360 250.6
[M+CH3COO]- 604.33925 259.8
[M+Na-2H]- 566.30007 231.7
[M]+ 545.32485 236.0
[M]- 545.32595 236.0
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.