CID 506652

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

Structural Information

Molecular Formula
C35H44N6O6
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=CC4=CC=CC=C43
InChI
InChI=1S/C35H44N6O6/c1-6-25(19-42)38-33(44)29-16-26(47-20-24-12-9-11-23-10-7-8-13-27(23)24)18-41(29)35(46)31(22(4)5)40-34(45)30(21(2)3)39-32(43)28-17-36-14-15-37-28/h7-15,17,19,21-22,25-26,29-31H,6,16,18,20H2,1-5H3,(H,38,44)(H,39,43)(H,40,45)/t25-,26+,29-,30-,31-/m0/s1
InChIKey
KUZWHLFHAWVQGA-ZVHCFVJJSA-N
Compound name
N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S,4R)-4-(naphthalen-1-ylmethoxy)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

644.3322 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.33948 248.8
[M+Na]+ 667.32142 243.4
[M-H]- 643.32492 253.5
[M+NH4]+ 662.36602 245.3
[M+K]+ 683.29536 243.1
[M+H-H2O]+ 627.32946 237.4
[M+HCOO]- 689.33040 257.3
[M+CH3COO]- 703.34605 278.5
[M+Na-2H]- 665.30687 240.7
[M]+ 644.33165 249.3
[M]- 644.33275 249.3
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.