CID 3011045

L-threo-pentitol, 1,2,4,5-tetradeoxy-2,4-bis[[(2s)-3-methyl-1-oxo-2-[(4-pyridinylcarbonyl)amino]butyl]amino]-1,5-diphenyl-

Structural Information

Molecular Formula
C39H46N6O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)C3=CC=NC=C3)O)NC(=O)C4=CC=NC=C4
InChI
InChI=1S/C39H46N6O5/c1-25(2)33(44-36(47)29-15-19-40-20-16-29)38(49)42-31(23-27-11-7-5-8-12-27)35(46)32(24-28-13-9-6-10-14-28)43-39(50)34(26(3)4)45-37(48)30-17-21-41-22-18-30/h5-22,25-26,31-35,46H,23-24H2,1-4H3,(H,42,49)(H,43,50)(H,44,47)(H,45,48)/t31-,32-,33-,34-/m0/s1
InChIKey
ADPCGSHLCJZORX-CUPIEXAXSA-N
Compound name
N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.35297 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.36025 252.9
[M+Na]+ 701.34219 243.4
[M-H]- 677.34569 258.3
[M+NH4]+ 696.38679 244.4
[M+K]+ 717.31613 243.3
[M+H-H2O]+ 661.35023 239.8
[M+HCOO]- 723.35117 262.2
[M+CH3COO]- 737.36682 283.7
[M+Na-2H]- 699.32764 247.3
[M]+ 678.35242 249.3
[M]- 678.35352 249.3
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.