CID 5277553
(2s)-2-[[(2s)-2-[[16-[[(1s)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-16-oxo-hexadecanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-3-phenyl-propanoic acid
Structural Information
- Molecular Formula
- C49H67F2N5O7
- SMILES
- CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC2=CC(=C(C=C2)F)F)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
- InChI
- InChI=1S/C49H67F2N5O7/c1-3-34(2)45(48(61)54-40(46(52)59)31-35-22-16-14-17-23-35)56-44(58)27-21-13-11-9-7-5-4-6-8-10-12-20-26-43(57)53-41(33-37-28-29-38(50)39(51)30-37)47(60)55-42(49(62)63)32-36-24-18-15-19-25-36/h14-19,22-25,28-30,34,40-42,45H,3-13,20-21,26-27,31-33H2,1-2H3,(H2,52,59)(H,53,57)(H,54,61)(H,55,60)(H,56,58)(H,62,63)/t34?,40-,41-,42-,45-/m0/s1
- InChIKey
- MMOGNPHQARAIMS-ARDXAGEASA-N
- Compound name
- (2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-3-phenylpropanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 876.50813 | 262.1 |
[M+Na]+ | 898.49007 | 281.1 |
[M-H]- | 874.49357 | 273.4 |
[M+NH4]+ | 893.53467 | 274.5 |
[M+K]+ | 914.46401 | 275.2 |
[M+H-H2O]+ | 858.49811 | 265.8 |
[M+HCOO]- | 920.49905 | 250.1 |
[M+CH3COO]- | 934.51470 | 323.2 |
[M+Na-2H]- | 896.47552 | 333.0 |
[M]+ | 875.50030 | 250.2 |
[M]- | 875.50140 | 250.2 |
Literature stripe
Patent stripe
No patent data available for this compound.