CID 488065

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

Structural Information

Molecular Formula
C30H37N3O3S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CSC3=CC=CC=C3)N)O
InChI
InChI=1S/C30H37N3O3S/c1-30(2,3)33-28(35)24-17-11-10-14-22(24)19-27(34)26(18-21-12-6-4-7-13-21)32-29(36)25(31)20-37-23-15-8-5-9-16-23/h4-17,25-27,34H,18-20,31H2,1-3H3,(H,32,36)(H,33,35)/t25-,26+,27-/m1/s1
InChIKey
JXTHGEGNQFFSPL-KWXIBIRDSA-N
Compound name
2-[(2R,3S)-3-[[(2S)-2-amino-3-phenylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.25555 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.26283 226.3
[M+Na]+ 542.24477 223.8
[M-H]- 518.24827 231.4
[M+NH4]+ 537.28937 229.4
[M+K]+ 558.21871 218.8
[M+H-H2O]+ 502.25281 215.9
[M+HCOO]- 564.25375 236.6
[M+CH3COO]- 578.26940 249.6
[M+Na-2H]- 540.23022 223.0
[M]+ 519.25500 225.0
[M]- 519.25610 225.0
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.