CID 506651

L-prolinamide, n-(pyrazinylcarbonyl)-l-valyl-l-valyl-4-[[3,4-bis(phenylmethoxy)phenyl]methoxy]-n-[(1s)-1-formylpropyl]-, (4r)-

Structural Information

Molecular Formula
C45H54N6O8
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C2=NC=CN=C2)OCC3=CC(=C(C=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C45H54N6O8/c1-6-34(25-52)48-43(54)37-22-35(24-51(37)45(56)41(30(4)5)50-44(55)40(29(2)3)49-42(53)36-23-46-19-20-47-36)57-28-33-17-18-38(58-26-31-13-9-7-10-14-31)39(21-33)59-27-32-15-11-8-12-16-32/h7-21,23,25,29-30,34-35,37,40-41H,6,22,24,26-28H2,1-5H3,(H,48,54)(H,49,53)(H,50,55)/t34-,35+,37-,40-,41-/m0/s1
InChIKey
AUCJSHWHUAHYLZ-VMQJGNHBSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-[[3,4-bis(phenylmethoxy)phenyl]methoxy]-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

806.4003 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.40758 276.2
[M+Na]+ 829.38952 266.5
[M-H]- 805.39302 285.1
[M+NH4]+ 824.43412 263.8
[M+K]+ 845.36346 267.6
[M+H-H2O]+ 789.39756 261.9
[M+HCOO]- 851.39850 283.9
[M+CH3COO]- 865.41415 304.3
[M+Na-2H]- 827.37497 289.7
[M]+ 806.39975 278.3
[M]- 806.40085 278.3
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.