CID 5271855

L-prolinamide, n-(pyrazinylcarbonyl)-d-valyl-d-valyl-n-(1-ethyl-4-methyl-2,3-dioxopentyl)-4-(phenylmethoxy)-, (4r)-

Structural Information

Molecular Formula
C35H48N6O7
SMILES
CCC(C(=O)C(=O)C(C)C)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
InChI
InChI=1S/C35H48N6O7/c1-8-25(31(43)30(42)22(6)7)38-33(45)27-16-24(48-19-23-12-10-9-11-13-23)18-41(27)35(47)29(21(4)5)40-34(46)28(20(2)3)39-32(44)26-17-36-14-15-37-26/h9-15,17,20-22,24-25,27-29H,8,16,18-19H2,1-7H3,(H,38,45)(H,39,44)(H,40,46)/t24-,25?,27+,28-,29-/m1/s1
InChIKey
RPHRHAPKOADZQF-KSMUROIISA-N
Compound name
N-[(2R)-3-methyl-1-[[(2R)-3-methyl-1-[(2S,4R)-2-[(6-methyl-4,5-dioxoheptan-3-yl)carbamoyl]-4-phenylmethoxypyrrolidin-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

664.35846 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.36574 251.0
[M+Na]+ 687.34768 243.6
[M-H]- 663.35118 255.0
[M+NH4]+ 682.39228 245.8
[M+K]+ 703.32162 246.0
[M+H-H2O]+ 647.35572 240.6
[M+HCOO]- 709.35666 258.1
[M+CH3COO]- 723.37231 282.8
[M+Na-2H]- 685.33313 238.5
[M]+ 664.35791 251.7
[M]- 664.35901 251.7
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.