CID 506762

L-prolinamide, n-[(2s)-1-oxo-4-phenyl-2-[(pyrazinylcarbonyl)amino]butyl]-l-valyl-n-[(1s)-1-formylpropyl]-4-(phenylmethoxy)-, (4r)-

Structural Information

Molecular Formula
C36H44N6O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC2=CC=CC=C2)NC(=O)C3=NC=CN=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C36H44N6O6/c1-4-27(22-43)39-35(46)31-19-28(48-23-26-13-9-6-10-14-26)21-42(31)36(47)32(24(2)3)41-33(44)29(16-15-25-11-7-5-8-12-25)40-34(45)30-20-37-17-18-38-30/h5-14,17-18,20,22,24,27-29,31-32H,4,15-16,19,21,23H2,1-3H3,(H,39,46)(H,40,45)(H,41,44)/t27-,28+,29-,31-,32-/m0/s1
InChIKey
QVLRPETTXJBLDL-PTPGRJQPSA-N
Compound name
N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.3322 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.33948 250.1
[M+Na]+ 679.32142 243.5
[M-H]- 655.32492 256.7
[M+NH4]+ 674.36602 244.5
[M+K]+ 695.29536 242.2
[M+H-H2O]+ 639.32946 236.9
[M+HCOO]- 701.33040 260.8
[M+CH3COO]- 715.34605 277.2
[M+Na-2H]- 677.30687 242.6
[M]+ 656.33165 249.5
[M]- 656.33275 249.5
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.