CID 481472
(4s)-5-[[(1s)-1-[[(1s)-1-[(2s)-2-[[(1r)-1-[2-(allylamino)-2-oxo-acetyl]but-3-enyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]-tert-butyl-amino]-4-[[(2s)-2-(tert-butoxycarbonylamino)-4-hydroxy-4-oxo-butanoyl]-tert-butyl-amino]-5-oxo-pentanoic acid
Structural Information
- Molecular Formula
- C46H75N7O13
- SMILES
- CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](CC=C)C(=O)C(=O)NCC=C)NC(=O)[C@H](C(C)C)N(C(=O)[C@H](CCC(=O)O)N(C(=O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C
- InChI
- InChI=1S/C46H75N7O13/c1-16-19-28(36(58)39(61)47-23-17-2)48-37(59)30-20-18-24-51(30)42(64)34(26(3)4)50-38(60)35(27(5)6)53(45(10,11)12)41(63)31(21-22-32(54)55)52(44(7,8)9)40(62)29(25-33(56)57)49-43(65)66-46(13,14)15/h16-17,26-31,34-35H,1-2,18-25H2,3-15H3,(H,47,61)(H,48,59)(H,49,65)(H,50,60)(H,54,55)(H,56,57)/t28-,29+,30+,31+,34+,35+/m1/s1
- InChIKey
- QHBSJUDIEMHRGY-CDYQKWESSA-N
- Compound name
- (4S)-4-[tert-butyl-[(2S)-3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-[tert-butyl-[(2S)-1-[[(2S)-1-[(2S)-2-[[(3R)-1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 934.54958 | 269.6 |
[M+Na]+ | 956.53152 | 266.0 |
[M-H]- | 932.53502 | 278.4 |
[M+NH4]+ | 951.57612 | 272.1 |
[M+K]+ | 972.50546 | 257.9 |
[M+H-H2O]+ | 916.53956 | 247.1 |
[M+HCOO]- | 978.54050 | 272.6 |
[M+CH3COO]- | 992.55615 | 330.2 |
[M+Na-2H]- | 954.51697 | 307.0 |
[M]+ | 933.54175 | 305.4 |
[M]- | 933.54285 | 305.4 |
Literature stripe
Patent stripe
No patent data available for this compound.