CID 470820

3-pyridyl-ch2oco-val-phe deriv.

Structural Information

Molecular Formula
C35H44N6O7
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)OCC3=CN=CC=C3)NC(=O)OCC4=CN=CC=C4
InChI
InChI=1S/C35H44N6O7/c1-22(2)29(40-34(44)46-20-25-12-8-14-36-17-25)32(42)38-19-28-31(48-28)27(16-24-10-6-5-7-11-24)39-33(43)30(23(3)4)41-35(45)47-21-26-13-9-15-37-18-26/h5-15,17-18,22-23,27-31H,16,19-21H2,1-4H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)/t27-,28-,29-,30-,31+/m0/s1
InChIKey
KZMGXMLAQAOTMN-STVCLKQXSA-N
Compound name
pyridin-3-ylmethyl N-[(2S)-3-methyl-1-[[(1S)-1-[(2R,3S)-3-[[[(2S)-3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoyl]amino]methyl]oxiran-2-yl]-2-phenylethyl]amino]-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.32715 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.33443 245.9
[M+Na]+ 683.31637 241.4
[M-H]- 659.31987 254.3
[M+NH4]+ 678.36097 235.2
[M+K]+ 699.29031 241.2
[M+H-H2O]+ 643.32441 234.6
[M+HCOO]- 705.32535 259.8
[M+CH3COO]- 719.34100 279.6
[M+Na-2H]- 681.30182 242.3
[M]+ 660.32660 251.3
[M]- 660.32770 251.3
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.