CID 464749
(2s)-n-[(1s,4s)-1-benzyl-3,3-difluoro-4-[[(2r)-3-methyl-2-[3-(2-pyridyl)propanoylamino]butanoyl]amino]-2-oxo-5-phenyl-pentyl]-3-methyl-2-[3-(2-pyridyl)propanoylamino]butanamide
Structural Information
- Molecular Formula
- C44H52F2N6O5
- SMILES
- CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](C(C)C)NC(=O)CCC3=CC=CC=N3)(F)F)NC(=O)CCC4=CC=CC=N4
- InChI
- InChI=1S/C44H52F2N6O5/c1-29(2)39(51-37(53)23-21-33-19-11-13-25-47-33)42(56)49-35(27-31-15-7-5-8-16-31)41(55)44(45,46)36(28-32-17-9-6-10-18-32)50-43(57)40(30(3)4)52-38(54)24-22-34-20-12-14-26-48-34/h5-20,25-26,29-30,35-36,39-40H,21-24,27-28H2,1-4H3,(H,49,56)(H,50,57)(H,51,53)(H,52,54)/t35-,36-,39-,40+/m0/s1
- InChIKey
- GEAUCWHJUOPYRG-DXPXTPKUSA-N
- Compound name
- (2S)-N-[(2S,5S)-4,4-difluoro-5-[[(2R)-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanoyl]amino]-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-2-ylpropanoylamino)butanamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 783.40398 | 273.8 |
[M+Na]+ | 805.38592 | 263.3 |
[M-H]- | 781.38942 | 276.9 |
[M+NH4]+ | 800.43052 | 261.7 |
[M+K]+ | 821.35986 | 262.5 |
[M+H-H2O]+ | 765.39396 | 258.6 |
[M+HCOO]- | 827.39490 | 279.5 |
[M+CH3COO]- | 841.41055 | 302.3 |
[M+Na-2H]- | 803.37137 | 267.0 |
[M]+ | 782.39615 | 270.4 |
[M]- | 782.39725 | 270.4 |
Literature stripe
Patent stripe
No patent data available for this compound.