CID 455643

Bdbm9607

Structural Information

Molecular Formula
C37H47N3O7
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(=O)OCC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C37H47N3O7/c1-36(2,3)40-33(43)28-20-14-13-19-27(28)22-31(41)29(21-25-15-9-7-10-16-25)38-34(44)30(39-35(45)47-37(4,5)6)23-32(42)46-24-26-17-11-8-12-18-26/h7-20,29-31,41H,21-24H2,1-6H3,(H,38,44)(H,39,45)(H,40,43)/t29-,30+,31+/m0/s1
InChIKey
ZLXZQYNQGPJTEK-OJDZSJEKSA-N
Compound name
benzyl (3R)-4-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

645.34143 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.34871 253.9
[M+Na]+ 668.33065 247.8
[M-H]- 644.33415 259.2
[M+NH4]+ 663.37525 251.1
[M+K]+ 684.30459 248.5
[M+H-H2O]+ 628.33869 242.9
[M+HCOO]- 690.33963 265.2
[M+CH3COO]- 704.35528 273.3
[M+Na-2H]- 666.31610 249.9
[M]+ 645.34088 255.7
[M]- 645.34198 255.7
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.