CID 475245

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

Structural Information

Molecular Formula
C37H41N3O5
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CCN([C@@H](CC3=CC=CC=C3)C(=O)NCC4=CC=CC=C4)C(=O)C)O
InChI
InChI=1S/C37H41N3O5/c1-26-31(19-12-20-34(26)42)36(44)39-32(23-28-13-6-3-7-14-28)35(43)21-22-40(27(2)41)33(24-29-15-8-4-9-16-29)37(45)38-25-30-17-10-5-11-18-30/h3-20,32-33,35,42-43H,21-25H2,1-2H3,(H,38,45)(H,39,44)/t32-,33-,35+/m0/s1
InChIKey
XGJAJUHTNBNVHC-RKAQNKOCSA-N
Compound name
N-[(2S,3R)-5-[acetyl-[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-phenylpentan-2-yl]-3-hydroxy-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

607.3046 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.31188 248.2
[M+Na]+ 630.29382 243.0
[M-H]- 606.29732 256.3
[M+NH4]+ 625.33842 246.0
[M+K]+ 646.26776 240.5
[M+H-H2O]+ 590.30186 235.2
[M+HCOO]- 652.30280 262.7
[M+CH3COO]- 666.31845 269.0
[M+Na-2H]- 628.27927 242.2
[M]+ 607.30405 246.7
[M]- 607.30515 246.7
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.