CID 488055

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

Structural Information

Molecular Formula
C32H41N3O6S
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)NS(=O)(=O)C)O
InChI
InChI=1S/C32H41N3O6S/c1-32(2,3)34-30(37)26-18-12-11-17-25(26)20-29(36)27(19-23-13-7-5-8-14-23)33-31(38)28(35-42(4,39)40)22-41-21-24-15-9-6-10-16-24/h5-18,27-29,35-36H,19-22H2,1-4H3,(H,33,38)(H,34,37)/t27-,28+,29+/m0/s1
InChIKey
HFWSONOKPFDILW-ZGIBFIJWSA-N
Compound name
N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-2-(methanesulfonamido)-3-phenylmethoxypropanoyl]amino]-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.2716 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.27888 239.8
[M+Na]+ 618.26082 235.9
[M-H]- 594.26432 245.0
[M+NH4]+ 613.30542 239.4
[M+K]+ 634.23476 233.3
[M+H-H2O]+ 578.26886 229.0
[M+HCOO]- 640.26980 249.3
[M+CH3COO]- 654.28545 261.3
[M+Na-2H]- 616.24627 239.3
[M]+ 595.27105 242.0
[M]- 595.27215 242.0
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.