CID 506642

L-prolinamide, n-(pyrazinylcarbonyl)-l-valyl-l-valyl-n-[(1s)-1-formylpropyl]-4-[[3-(trifluoromethyl)phenyl]methoxy]-, (4r)-

Structural Information

Molecular Formula
C32H41F3N6O6
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=C3)C(F)(F)F
InChI
InChI=1S/C32H41F3N6O6/c1-6-22(16-42)38-29(44)25-13-23(47-17-20-8-7-9-21(12-20)32(33,34)35)15-41(25)31(46)27(19(4)5)40-30(45)26(18(2)3)39-28(43)24-14-36-10-11-37-24/h7-12,14,16,18-19,22-23,25-27H,6,13,15,17H2,1-5H3,(H,38,44)(H,39,43)(H,40,45)/t22-,23+,25-,26-,27-/m0/s1
InChIKey
XYKKSVLYOXRXFA-BILQSEOESA-N
Compound name
N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-[[3-(trifluoromethyl)phenyl]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

662.30396 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.31124 248.1
[M+Na]+ 685.29318 244.1
[M-H]- 661.29668 249.0
[M+NH4]+ 680.33778 243.6
[M+K]+ 701.26712 243.8
[M+H-H2O]+ 645.30122 235.3
[M+HCOO]- 707.30216 253.8
[M+CH3COO]- 721.31781 279.1
[M+Na-2H]- 683.27863 238.4
[M]+ 662.30341 245.4
[M]- 662.30451 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.