CID 506701

Ethyl (4s)-4-[[(2s,4r)-4-benzyloxy-1-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,2-difluoro-3-oxo-hexanoate

Structural Information

Molecular Formula
C35H46F2N6O8
SMILES
CC[C@@H](C(=O)C(C(=O)OCC)(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/C35H46F2N6O8/c1-7-24(29(44)35(36,37)34(49)50-8-2)40-31(46)26-16-23(51-19-22-12-10-9-11-13-22)18-43(26)33(48)28(21(5)6)42-32(47)27(20(3)4)41-30(45)25-17-38-14-15-39-25/h9-15,17,20-21,23-24,26-28H,7-8,16,18-19H2,1-6H3,(H,40,46)(H,41,45)(H,42,47)/t23-,24+,26+,27+,28+/m1/s1
InChIKey
JULAWQJIKYMGPR-TURAVAODSA-N
Compound name
ethyl (4S)-2,2-difluoro-4-[[(2S,4R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-3-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

716.33453 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.34181 255.0
[M+Na]+ 739.32375 247.9
[M-H]- 715.32725 256.6
[M+NH4]+ 734.36835 257.2
[M+K]+ 755.29769 250.6
[M+H-H2O]+ 699.33179 243.4
[M+HCOO]- 761.33273 235.1
[M+CH3COO]- 775.34838 288.3
[M+Na-2H]- 737.30920 273.9
[M]+ 716.33398 255.0
[M]- 716.33508 255.0
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.