CID 488054

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

Structural Information

Molecular Formula
C33H41N3O5
SMILES
CC(=O)N[C@H](COCC1=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/C33H41N3O5/c1-23(37)34-29(22-41-21-25-15-9-6-10-16-25)32(40)35-28(19-24-13-7-5-8-14-24)30(38)20-26-17-11-12-18-27(26)31(39)36-33(2,3)4/h5-18,28-30,38H,19-22H2,1-4H3,(H,34,37)(H,35,40)(H,36,39)/t28-,29+,30+/m0/s1
InChIKey
KCMFZFBKJOXQNC-FRXPANAUSA-N
Compound name
2-[(2R,3S)-3-[[(2R)-2-acetamido-3-phenylmethoxypropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.3046 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.31188 237.7
[M+Na]+ 582.29382 233.4
[M-H]- 558.29732 243.3
[M+NH4]+ 577.33842 238.4
[M+K]+ 598.26776 231.4
[M+H-H2O]+ 542.30186 226.3
[M+HCOO]- 604.30280 252.2
[M+CH3COO]- 618.31845 259.3
[M+Na-2H]- 580.27927 233.9
[M]+ 559.30405 237.4
[M]- 559.30515 237.4
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.