CID 507633
4-[2-[[(2s)-2-[[(2s,4r)-4-benzylsulfanyl-1-[(2s)-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluoro-butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid
Structural Information
- Molecular Formula
- C35H44F4N4O7S
- SMILES
- CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=C(C=C(C=C2F)C(=O)O)F)SCC3=CC=CC=C3
- InChI
- InChI=1S/C35H44F4N4O7S/c1-19(2)17-50-35(49)42-30(20(3)4)33(46)43-16-23(51-18-21-8-6-5-7-9-21)14-28(43)32(45)41-27(15-29(38)39)31(44)40-11-10-24-25(36)12-22(34(47)48)13-26(24)37/h5-9,12-13,19-20,23,27-30H,10-11,14-18H2,1-4H3,(H,40,44)(H,41,45)(H,42,49)(H,47,48)/t23-,27+,28+,30+/m1/s1
- InChIKey
- DTOHQRKYAPNQEE-PBNCGBIJSA-N
- Compound name
- 4-[2-[[(2S)-2-[[(2S,4R)-4-benzylsulfanyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 741.29398 | 267.9 |
[M+Na]+ | 763.27592 | 262.3 |
[M-H]- | 739.27942 | 267.0 |
[M+NH4]+ | 758.32052 | 262.6 |
[M+K]+ | 779.24986 | 261.0 |
[M+H-H2O]+ | 723.28396 | 255.6 |
[M+HCOO]- | 785.28490 | 267.9 |
[M+CH3COO]- | 799.30055 | 290.8 |
[M+Na-2H]- | 761.26137 | 252.0 |
[M]+ | 740.28615 | 267.0 |
[M]- | 740.28725 | 267.0 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.