CID 488057

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

Structural Information

Molecular Formula
C34H39N3O3S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CSC3=CC4=CC=CC=C4C=C3)N)O
InChI
InChI=1S/C34H39N3O3S/c1-34(2,3)37-32(39)28-16-10-9-15-26(28)21-31(38)30(19-23-11-5-4-6-12-23)36-33(40)29(35)22-41-27-18-17-24-13-7-8-14-25(24)20-27/h4-18,20,29-31,38H,19,21-22,35H2,1-3H3,(H,36,40)(H,37,39)/t29-,30+,31-/m1/s1
InChIKey
QQRLSTJRBLJZND-MJSOWUPRSA-N
Compound name
2-[(2R,3S)-3-[[(2S)-2-amino-3-naphthalen-2-ylsulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.27124 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.27852 236.1
[M+Na]+ 592.26046 233.6
[M-H]- 568.26396 241.6
[M+NH4]+ 587.30506 238.0
[M+K]+ 608.23440 228.4
[M+H-H2O]+ 552.26850 225.7
[M+HCOO]- 614.26944 244.7
[M+CH3COO]- 628.28509 260.0
[M+Na-2H]- 590.24591 234.3
[M]+ 569.27069 235.4
[M]- 569.27179 235.4
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.