CID 455654

Bdbm9616

Structural Information

Molecular Formula
C36H41N3O4S
SMILES
CC(=O)N[C@H](CSC1=CC2=CC=CC=C2C=C1)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CC4=CC=CC=C4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C36H41N3O4S/c1-24(40)37-32(23-44-29-19-18-26-14-8-9-15-27(26)21-29)35(43)38-31(20-25-12-6-5-7-13-25)33(41)22-28-16-10-11-17-30(28)34(42)39-36(2,3)4/h5-19,21,31-33,41H,20,22-23H2,1-4H3,(H,37,40)(H,38,43)(H,39,42)/t31-,32+,33+/m0/s1
InChIKey
UQBRKLWTZVBOGD-WIHCDAFUSA-N
Compound name
2-[(2R,3S)-3-[[(2S)-2-acetamido-3-naphthalen-2-ylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

611.2818 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.28908 245.8
[M+Na]+ 634.27102 241.9
[M-H]- 610.27452 251.3
[M+NH4]+ 629.31562 245.8
[M+K]+ 650.24496 237.8
[M+H-H2O]+ 594.27906 235.0
[M+HCOO]- 656.28000 253.5
[M+CH3COO]- 670.29565 267.7
[M+Na-2H]- 632.25647 243.5
[M]+ 611.28125 246.5
[M]- 611.28235 246.6
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.