CID 462280

Bdbm9610

Structural Information

Molecular Formula
C35H43N3O6
SMILES
CCC(=O)N[C@H](CC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CC3=CC=CC=C3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C35H43N3O6/c1-5-31(40)36-29(22-32(41)44-23-25-16-10-7-11-17-25)34(43)37-28(20-24-14-8-6-9-15-24)30(39)21-26-18-12-13-19-27(26)33(42)38-35(2,3)4/h6-19,28-30,39H,5,20-23H2,1-4H3,(H,36,40)(H,37,43)(H,38,42)/t28-,29+,30+/m0/s1
InChIKey
MWTLGNMPHNFVEX-FRXPANAUSA-N
Compound name
benzyl (3R)-4-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

601.3152 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.32248 246.8
[M+Na]+ 624.30442 241.4
[M-H]- 600.30792 252.1
[M+NH4]+ 619.34902 245.6
[M+K]+ 640.27836 240.3
[M+H-H2O]+ 584.31246 235.4
[M+HCOO]- 646.31340 260.1
[M+CH3COO]- 660.32905 266.6
[M+Na-2H]- 622.28987 241.5
[M]+ 601.31465 247.2
[M]- 601.31575 247.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.