CID 488068

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

Structural Information

Molecular Formula
C32H39N3O4
SMILES
CC(=O)N[C@H](CC1=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/C32H39N3O4/c1-22(36)33-28(20-24-15-9-6-10-16-24)31(39)34-27(19-23-13-7-5-8-14-23)29(37)21-25-17-11-12-18-26(25)30(38)35-32(2,3)4/h5-18,27-29,37H,19-21H2,1-4H3,(H,33,36)(H,34,39)(H,35,38)/t27-,28+,29+/m0/s1
InChIKey
VCPGXIYDWPDYPJ-ZGIBFIJWSA-N
Compound name
2-[(2R,3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.29407 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.30135 231.1
[M+Na]+ 552.28329 227.7
[M-H]- 528.28679 237.0
[M+NH4]+ 547.32789 233.3
[M+K]+ 568.25723 224.9
[M+H-H2O]+ 512.29133 220.3
[M+HCOO]- 574.29227 245.9
[M+CH3COO]- 588.30792 254.3
[M+Na-2H]- 550.26874 227.6
[M]+ 529.29352 229.2
[M]- 529.29462 229.2
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.