CID 3011589
(3s)-3-acetamido-4-[[(1r)-1-[(1s,2r)-1-[[(1s)-1-[(2r,4r)-4-benzyloxy-2-[[indoline-1-carbonyl(propyl)amino]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-butoxy]carbonyl-3-hydroxy-3-oxo-propyl]amino]-4-oxo-butanoic acid
Structural Information
- Molecular Formula
- C45H61N7O13
- SMILES
- CCCN(C(=O)N1CCC2=CC=CC=C21)NC(=O)[C@H]3C[C@H](CN3C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)CC)OC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)OCC4=CC=CC=C4
- InChI
- InChI=1S/C45H61N7O13/c1-7-19-52(45(63)50-20-18-30-16-12-13-17-34(30)50)49-41(59)35-21-31(64-25-29-14-10-9-11-15-29)24-51(35)43(61)38(26(3)4)48-42(60)39(27(5)8-2)65-44(62)33(23-37(56)57)47-40(58)32(22-36(54)55)46-28(6)53/h9-17,26-27,31-33,35,38-39H,7-8,18-25H2,1-6H3,(H,46,53)(H,47,58)(H,48,60)(H,49,59)(H,54,55)(H,56,57)/t27-,31-,32+,33-,35-,38+,39+/m1/s1
- InChIKey
- PHWTYDKOICYCIO-LICLRFQOSA-N
- Compound name
- (3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[(2S,3R)-1-[[(2S)-1-[(2R,4R)-2-[[2,3-dihydroindole-1-carbonyl(propyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]oxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 908.44002 | 286.9 |
[M+Na]+ | 930.42196 | 285.0 |
[M-H]- | 906.42546 | 292.9 |
[M+NH4]+ | 925.46656 | 289.4 |
[M+K]+ | 946.39590 | 282.0 |
[M+H-H2O]+ | 890.43000 | 262.6 |
[M+HCOO]- | 952.43094 | 289.4 |
[M+CH3COO]- | 966.44659 | 291.7 |
[M+Na-2H]- | 928.40741 | 312.7 |
[M]+ | 907.43219 | 324.9 |
[M]- | 907.43329 | 324.9 |
Literature stripe
Patent stripe
No patent data available for this compound.