CID 462281

Bdbm9611

Structural Information

Molecular Formula
C36H45N3O6
SMILES
CCCC(=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/C36H45N3O6/c1-5-14-32(41)37-30(23-33(42)45-24-26-17-10-7-11-18-26)35(44)38-29(21-25-15-8-6-9-16-25)31(40)22-27-19-12-13-20-28(27)34(43)39-36(2,3)4/h6-13,15-20,29-31,40H,5,14,21-24H2,1-4H3,(H,37,41)(H,38,44)(H,39,43)/t29-,30+,31+/m0/s1
InChIKey
GKEZUQAKQIACNG-OJDZSJEKSA-N
Compound name
benzyl (3R)-3-(butanoylamino)-4-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

615.3308 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.33808 251.0
[M+Na]+ 638.32002 245.1
[M-H]- 614.32352 256.0
[M+NH4]+ 633.36462 249.2
[M+K]+ 654.29396 243.9
[M+H-H2O]+ 598.32806 239.3
[M+HCOO]- 660.32900 263.8
[M+CH3COO]- 674.34465 269.3
[M+Na-2H]- 636.30547 245.2
[M]+ 615.33025 251.6
[M]- 615.33135 251.6
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.