CID 506631

L-prolinamide, n-(pyrazinylcarbonyl)-l-valyl-l-valyl-4-[[5-(3,5-dimethyl-4-isoxazolyl)-1,2,4-oxadiazol-3-yl]methoxy]-n-[(1s)-1-formylpropyl]-, (4r)-

Structural Information

Molecular Formula
C32H43N9O8
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=NOC(=N3)C4=C(ON=C4C)C
InChI
InChI=1S/C32H43N9O8/c1-8-20(14-42)35-29(44)23-11-21(47-15-24-36-31(49-40-24)25-18(6)39-48-19(25)7)13-41(23)32(46)27(17(4)5)38-30(45)26(16(2)3)37-28(43)22-12-33-9-10-34-22/h9-10,12,14,16-17,20-21,23,26-27H,8,11,13,15H2,1-7H3,(H,35,44)(H,37,43)(H,38,45)/t20-,21+,23-,26-,27-/m0/s1
InChIKey
TXWBLSUJWVAYIJ-GDAHHXFASA-N
Compound name
N-[(2S)-1-[[(2S)-1-[(2S,4R)-4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methoxy]-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

681.3235 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.33078 243.6
[M+Na]+ 704.31272 246.0
[M-H]- 680.31622 241.0
[M+NH4]+ 699.35732 245.0
[M+K]+ 720.28666 242.2
[M+H-H2O]+ 664.32076 225.1
[M+HCOO]- 726.32170 246.1
[M+CH3COO]- 740.33735 282.2
[M+Na-2H]- 702.29817 249.8
[M]+ 681.32295 272.5
[M]- 681.32405 272.5
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.