CID 475246

N-((1s,2r)-{acetyl-[(s)-1-(2-methyl-benzylcarbamoyl)-2-phenyl-ethyl]-amino}-benzyl-hydroxy-butyl)-hydroxy-c-methyl-benzamide

Structural Information

Molecular Formula
C38H43N3O5
SMILES
CC1=CC=CC=C1CNC(=O)[C@H](CC2=CC=CC=C2)N(CC[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=C(C(=CC=C4)O)C)O)C(=O)C
InChI
InChI=1S/C38H43N3O5/c1-26-13-10-11-18-31(26)25-39-38(46)34(24-30-16-8-5-9-17-30)41(28(3)42)22-21-36(44)33(23-29-14-6-4-7-15-29)40-37(45)32-19-12-20-35(43)27(32)2/h4-20,33-34,36,43-44H,21-25H2,1-3H3,(H,39,46)(H,40,45)/t33-,34-,36+/m0/s1
InChIKey
BNBAIZSABNKMMK-IXQHYERASA-N
Compound name
N-[(2S,3R)-5-[acetyl-[(2S)-1-[(2-methylphenyl)methylamino]-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

621.32025 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.32753 253.1
[M+Na]+ 644.30947 248.3
[M-H]- 620.31297 261.5
[M+NH4]+ 639.35407 250.7
[M+K]+ 660.28341 245.9
[M+H-H2O]+ 604.31751 240.1
[M+HCOO]- 666.31845 267.2
[M+CH3COO]- 680.33410 273.1
[M+Na-2H]- 642.29492 245.9
[M]+ 621.31970 252.4
[M]- 621.32080 252.4
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.