CID 488050

Benzyl (3r)-4-[[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-propyl]amino]-3-(dimethylsulfamoylamino)-4-oxo-butanoate

Structural Information

Molecular Formula
C34H44N4O7S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(=O)OCC3=CC=CC=C3)NS(=O)(=O)N(C)C)O
InChI
InChI=1S/C34H44N4O7S/c1-34(2,3)36-32(41)27-19-13-12-18-26(27)21-30(39)28(20-24-14-8-6-9-15-24)35-33(42)29(37-46(43,44)38(4)5)22-31(40)45-23-25-16-10-7-11-17-25/h6-19,28-30,37,39H,20-23H2,1-5H3,(H,35,42)(H,36,41)/t28-,29+,30+/m0/s1
InChIKey
IYBIPJHUOBKAOR-FRXPANAUSA-N
Compound name
benzyl (3R)-4-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-(dimethylsulfamoylamino)-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.2931 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.30038 250.4
[M+Na]+ 675.28232 244.3
[M-H]- 651.28582 256.4
[M+NH4]+ 670.32692 247.7
[M+K]+ 691.25626 244.6
[M+H-H2O]+ 635.29036 239.2
[M+HCOO]- 697.29130 260.1
[M+CH3COO]- 711.30695 276.5
[M+Na-2H]- 673.26777 249.3
[M]+ 652.29255 253.8
[M]- 652.29365 253.8
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.