CID 455644

Bdbm9608

Structural Information

Molecular Formula
C32H39N3O5
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)N)O
InChI
InChI=1S/C32H39N3O5/c1-32(2,3)35-30(38)25-17-11-10-16-24(25)19-28(36)27(18-22-12-6-4-7-13-22)34-31(39)26(33)20-29(37)40-21-23-14-8-5-9-15-23/h4-17,26-28,36H,18-21,33H2,1-3H3,(H,34,39)(H,35,38)/t26-,27+,28-/m1/s1
InChIKey
RKTCQUKRUWVINW-OZNIXHKMSA-N
Compound name
benzyl (3R)-3-amino-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

545.289 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.29628 233.9
[M+Na]+ 568.27822 230.1
[M-H]- 544.28172 239.3
[M+NH4]+ 563.32282 235.0
[M+K]+ 584.25216 228.1
[M+H-H2O]+ 528.28626 222.9
[M+HCOO]- 590.28720 248.2
[M+CH3COO]- 604.30285 256.1
[M+Na-2H]- 566.26367 229.6
[M]+ 545.28845 232.4
[M]- 545.28955 232.4
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.