CID 486575

2-pyridinecarboxamide, n-[2-[[1-(hydroxymethyl)-3-[[1-oxo-3-phenyl-2-[(2-pyridinylcarbonyl)amino]propyl]amino]propyl]amino]-2-oxo-1-(phenylmethyl)ethyl]-

Structural Information

Molecular Formula
C34H36N6O5
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NCC[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=N3)NC(=O)C4=CC=CC=N4
InChI
InChI=1S/C34H36N6O5/c41-23-26(38-34(45)30(22-25-13-5-2-6-14-25)40-33(44)28-16-8-10-19-36-28)17-20-37-31(42)29(21-24-11-3-1-4-12-24)39-32(43)27-15-7-9-18-35-27/h1-16,18-19,26,29-30,41H,17,20-23H2,(H,37,42)(H,38,45)(H,39,43)(H,40,44)/t26-,29-,30-/m0/s1
InChIKey
QXJKYBALNXEKFG-NSGJQZOKSA-N
Compound name
N-[(2S)-1-[[(3S)-4-hydroxy-3-[[(2S)-3-phenyl-2-(pyridine-2-carbonylamino)propanoyl]amino]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

608.2747 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.28198 236.0
[M+Na]+ 631.26392 229.8
[M-H]- 607.26742 241.9
[M+NH4]+ 626.30852 230.5
[M+K]+ 647.23786 226.9
[M+H-H2O]+ 591.27196 222.0
[M+HCOO]- 653.27290 250.6
[M+CH3COO]- 667.28855 267.1
[M+Na-2H]- 629.24937 236.2
[M]+ 608.27415 232.6
[M]- 608.27525 232.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.