CID 488080

Benzenepropanamide, n-[(1s,2r)-3-[2-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]-2-hydroxy-1-(phenylmethyl)propyl]-.alpha.-(formylamino)-, (.alpha.^1s)-

Structural Information

Molecular Formula
C31H37N3O4
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC=O)O
InChI
InChI=1S/C31H37N3O4/c1-31(2,3)34-29(37)25-17-11-10-16-24(25)20-28(36)26(18-22-12-6-4-7-13-22)33-30(38)27(32-21-35)19-23-14-8-5-9-15-23/h4-17,21,26-28,36H,18-20H2,1-3H3,(H,32,35)(H,33,38)(H,34,37)/t26-,27-,28+/m0/s1
InChIKey
SSNJVPQTOFFTSB-HZFUHODCSA-N
Compound name
N-tert-butyl-2-[(2R,3S)-3-[[(2S)-2-formamido-3-phenylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.2784 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.28568 227.1
[M+Na]+ 538.26762 224.3
[M-H]- 514.27112 233.1
[M+NH4]+ 533.31222 229.8
[M+K]+ 554.24156 220.8
[M+H-H2O]+ 498.27566 216.0
[M+HCOO]- 560.27660 243.1
[M+CH3COO]- 574.29225 251.2
[M+Na-2H]- 536.25307 225.1
[M]+ 515.27785 225.4
[M]- 515.27895 225.4
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.