CID 470823

2-pyridyl-ch2-n(me)co-val-phe deriv.

Structural Information

Molecular Formula
C37H50N8O5
SMILES
CC(C)[C@@H](C(=O)NC[C@H]1[C@H](O1)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)N(C)CC3=CC=CC=N3)NC(=O)N(C)CC4=CC=CC=N4
InChI
InChI=1S/C37H50N8O5/c1-24(2)31(42-36(48)44(5)22-27-16-10-12-18-38-27)34(46)40-21-30-33(50-30)29(20-26-14-8-7-9-15-26)41-35(47)32(25(3)4)43-37(49)45(6)23-28-17-11-13-19-39-28/h7-19,24-25,29-33H,20-23H2,1-6H3,(H,40,46)(H,41,47)(H,42,48)(H,43,49)/t29-,30-,31-,32-,33+/m0/s1
InChIKey
YSZBISOEHYFUEY-PMUGGPHNSA-N
Compound name
(2S)-3-methyl-N-[[(2S,3R)-3-[(1S)-1-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-2-phenylethyl]oxiran-2-yl]methyl]-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.39044 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.39772 253.9
[M+Na]+ 709.37966 248.0
[M-H]- 685.38316 264.5
[M+NH4]+ 704.42426 243.3
[M+K]+ 725.35360 249.1
[M+H-H2O]+ 669.38770 242.7
[M+HCOO]- 731.38864 269.9
[M+CH3COO]- 745.40429 295.3
[M+Na-2H]- 707.36511 249.6
[M]+ 686.38989 258.7
[M]- 686.39099 258.7
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.