CID 488053

2-[(2r,3s)-3-[[(2r)-2-amino-3-benzyloxy-propanoyl]amino]-2-hydroxy-4-phenyl-butyl]-n-tert-butyl-benzamide

Structural Information

Molecular Formula
C31H39N3O4
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](COCC3=CC=CC=C3)N)O
InChI
InChI=1S/C31H39N3O4/c1-31(2,3)34-29(36)25-17-11-10-16-24(25)19-28(35)27(18-22-12-6-4-7-13-22)33-30(37)26(32)21-38-20-23-14-8-5-9-15-23/h4-17,26-28,35H,18-21,32H2,1-3H3,(H,33,37)(H,34,36)/t26-,27+,28-/m1/s1
InChIKey
FBLMDHMNTYCHCE-OZNIXHKMSA-N
Compound name
2-[(2R,3S)-3-[[(2R)-2-amino-3-phenylmethoxypropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.29407 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.30135 228.3
[M+Na]+ 540.28329 225.2
[M-H]- 516.28679 233.8
[M+NH4]+ 535.32789 230.8
[M+K]+ 556.25723 222.2
[M+H-H2O]+ 500.29133 217.3
[M+HCOO]- 562.29227 243.5
[M+CH3COO]- 576.30792 251.5
[M+Na-2H]- 538.26874 225.3
[M]+ 517.29352 226.4
[M]- 517.29462 226.4
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.