CID 506766

L-prolinamide, n-(pyrazinylcarbonyl)-l-phenylalanyl-l-valyl-n-[(1s)-1-formylpropyl]-4-(phenylmethoxy)-, (4r)-

Structural Information

Molecular Formula
C35H42N6O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=NC=CN=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C35H42N6O6/c1-4-26(21-42)38-34(45)30-18-27(47-22-25-13-9-6-10-14-25)20-41(30)35(46)31(23(2)3)40-32(43)28(17-24-11-7-5-8-12-24)39-33(44)29-19-36-15-16-37-29/h5-16,19,21,23,26-28,30-31H,4,17-18,20,22H2,1-3H3,(H,38,45)(H,39,44)(H,40,43)/t26-,27+,28-,30-,31-/m0/s1
InChIKey
ARIXJTGBWJMODF-PABOLRIOSA-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-3-phenylpropan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.3166 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.32388 246.3
[M+Na]+ 665.30582 240.1
[M-H]- 641.30932 253.1
[M+NH4]+ 660.35042 241.2
[M+K]+ 681.27976 239.0
[M+H-H2O]+ 625.31386 233.2
[M+HCOO]- 687.31480 257.3
[M+CH3COO]- 701.33045 274.5
[M+Na-2H]- 663.29127 239.2
[M]+ 642.31605 245.4
[M]- 642.31715 245.4
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.