CID 506700

L-prolinamide, n-(pyrazinylcarbonyl)-l-valyl-l-valyl-n-[(1s)-1-ethyl-3,3,4,4,4-pentafluoro-2-oxobutyl]-4-(phenylmethoxy)-, (4r)-

Structural Information

Molecular Formula
C33H41F5N6O6
SMILES
CC[C@@H](C(=O)C(C(F)(F)F)(F)F)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/C33H41F5N6O6/c1-6-22(27(45)32(34,35)33(36,37)38)41-29(47)24-14-21(50-17-20-10-8-7-9-11-20)16-44(24)31(49)26(19(4)5)43-30(48)25(18(2)3)42-28(46)23-15-39-12-13-40-23/h7-13,15,18-19,21-22,24-26H,6,14,16-17H2,1-5H3,(H,41,47)(H,42,46)(H,43,48)/t21-,22+,24+,25+,26+/m1/s1
InChIKey
MNXXHYPUKXIJKZ-FMZUAJDUSA-N
Compound name
N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(3S)-5,5,6,6,6-pentafluoro-4-oxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

712.3008 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.30808 250.6
[M+Na]+ 735.29002 245.7
[M-H]- 711.29352 248.9
[M+NH4]+ 730.33462 244.0
[M+K]+ 751.26396 246.1
[M+H-H2O]+ 695.29806 237.3
[M+HCOO]- 757.29900 251.8
[M+CH3COO]- 771.31465 285.7
[M+Na-2H]- 733.27547 241.6
[M]+ 712.30025 244.8
[M]- 712.30135 244.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.