CID 506637

L-prolinamide, n-(pyrazinylcarbonyl)-l-valyl-l-valyl-4-([1,1'-biphenyl]-2-ylmethoxy)-n-[(1s)-1-formylpropyl]-, (4r)-

Structural Information

Molecular Formula
C37H46N6O6
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=C3C4=CC=CC=C4
InChI
InChI=1S/C37H46N6O6/c1-6-27(21-44)40-35(46)31-18-28(49-22-26-14-10-11-15-29(26)25-12-8-7-9-13-25)20-43(31)37(48)33(24(4)5)42-36(47)32(23(2)3)41-34(45)30-19-38-16-17-39-30/h7-17,19,21,23-24,27-28,31-33H,6,18,20,22H2,1-5H3,(H,40,46)(H,41,45)(H,42,47)/t27-,28+,31-,32-,33-/m0/s1
InChIKey
PIURXOIZIUTPJU-HCNUWZAISA-N
Compound name
N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-[(2-phenylphenyl)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

670.3479 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.35518 254.1
[M+Na]+ 693.33712 247.6
[M-H]- 669.34062 261.0
[M+NH4]+ 688.38172 248.1
[M+K]+ 709.31106 247.1
[M+H-H2O]+ 653.34516 241.5
[M+HCOO]- 715.34610 263.5
[M+CH3COO]- 729.36175 282.1
[M+Na-2H]- 691.32257 244.6
[M]+ 670.34735 253.8
[M]- 670.34845 253.8
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.