CID 468409

[1s-(1r*,4r*,5s*)]-n-(1-(1-methylethyl)-2-oxo-3-aza-4-phenylmethyl-5-hydroxy-6- 2-(1-t-butylamino-1-oxomethyl)phenyl)hexyl)-2-naphthyl acetamide

Structural Information

Molecular Formula
C37H43N3O4
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CC2=CC=CC=C2C(=O)NC(C)(C)C)O)NC(=O)C3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C37H43N3O4/c1-24(2)33(39-34(42)29-20-19-26-15-9-10-16-27(26)22-29)36(44)38-31(21-25-13-7-6-8-14-25)32(41)23-28-17-11-12-18-30(28)35(43)40-37(3,4)5/h6-20,22,24,31-33,41H,21,23H2,1-5H3,(H,38,44)(H,39,42)(H,40,43)/t31-,32+,33-/m0/s1
InChIKey
YCFFKGKKJKCPTD-DSPMFFIESA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]naphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.3254 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.33268 245.0
[M+Na]+ 616.31462 240.6
[M-H]- 592.31812 251.0
[M+NH4]+ 611.35922 245.1
[M+K]+ 632.28856 238.0
[M+H-H2O]+ 576.32266 233.9
[M+HCOO]- 638.32360 256.3
[M+CH3COO]- 652.33925 268.5
[M+Na-2H]- 614.30007 241.0
[M]+ 593.32485 243.2
[M]- 593.32595 243.2
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.