CID 488076

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

Structural Information

Molecular Formula
C30H36FN3O3S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CSC3=CC=C(C=C3)F)N)O
InChI
InChI=1S/C30H36FN3O3S/c1-30(2,3)34-28(36)24-12-8-7-11-21(24)18-27(35)26(17-20-9-5-4-6-10-20)33-29(37)25(32)19-38-23-15-13-22(31)14-16-23/h4-16,25-27,35H,17-19,32H2,1-3H3,(H,33,37)(H,34,36)/t25-,26+,27-/m1/s1
InChIKey
SLCOBYTYGKQPLA-KWXIBIRDSA-N
Compound name
2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.24615 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.25343 229.5
[M+Na]+ 560.23537 227.8
[M-H]- 536.23887 233.5
[M+NH4]+ 555.27997 232.0
[M+K]+ 576.20931 222.5
[M+H-H2O]+ 520.24341 218.2
[M+HCOO]- 582.24435 238.7
[M+CH3COO]- 596.26000 253.4
[M+Na-2H]- 558.22082 224.9
[M]+ 537.24560 227.6
[M]- 537.24670 227.6
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.