CID 506628

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

Structural Information

Molecular Formula
C37H46N6O7
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(=CC=C3)OC4=CC=CC=C4
InChI
InChI=1S/C37H46N6O7/c1-6-26(21-44)40-35(46)31-18-29(49-22-25-11-10-14-28(17-25)50-27-12-8-7-9-13-27)20-43(31)37(48)33(24(4)5)42-36(47)32(23(2)3)41-34(45)30-19-38-15-16-39-30/h7-17,19,21,23-24,26,29,31-33H,6,18,20,22H2,1-5H3,(H,40,46)(H,41,45)(H,42,47)/t26-,29+,31-,32-,33-/m0/s1
InChIKey
VQJDIGLDBVVICV-WNRMYOQHSA-N
Compound name
N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-[(3-phenoxyphenyl)methoxy]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.3428 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.35008 255.1
[M+Na]+ 709.33202 248.2
[M-H]- 685.33552 262.0
[M+NH4]+ 704.37662 248.4
[M+K]+ 725.30596 248.8
[M+H-H2O]+ 669.34006 242.4
[M+HCOO]- 731.34100 264.7
[M+CH3COO]- 745.35665 284.2
[M+Na-2H]- 707.31747 246.1
[M]+ 686.34225 256.1
[M]- 686.34335 256.1
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.