CID 501503
Chembl409677
Structural Information
- Molecular Formula
- C52H65F2N7O13
- SMILES
- CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CC(F)F)C(=O)NCCC4=CC=CC=C4
- InChI
- InChI=1S/C52H65F2N7O13/c1-31(62)56-40(30-44(67)68)51(73)57-37(23-25-43(65)66)49(71)61-46(45(34-18-10-4-11-19-34)35-20-12-5-13-21-35)52(74)58-36(22-24-42(63)64)48(70)59-38(28-33-16-8-3-9-17-33)50(72)60-39(29-41(53)54)47(69)55-27-26-32-14-6-2-7-15-32/h2,4-7,10-15,18-21,33,36-41,45-46H,3,8-9,16-17,22-30H2,1H3,(H,55,69)(H,56,62)(H,57,73)(H,58,74)(H,59,70)(H,60,72)(H,61,71)(H,63,64)(H,65,66)(H,67,68)/t36-,37-,38-,39-,40-,46-/m0/s1
- InChIKey
- YROXKHKMMWFHOY-ZVNYPHDXSA-N
- Compound name
- (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2S)-4,4-difluoro-1-oxo-1-(2-phenylethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1034.4681 | 313.9 |
[M+Na]+ | 1056.4500 | 310.5 |
[M-H]- | 1032.4535 | 322.3 |
[M+NH4]+ | 1051.4946 | 316.5 |
[M+K]+ | 1072.4240 | 304.9 |
[M+H-H2O]+ | 1016.4581 | 286.4 |
[M+HCOO]- | 1078.4590 | 315.9 |
[M+CH3COO]- | 1092.4747 | 317.5 |
[M+Na-2H]- | 1054.4355 | 353.9 |
[M]+ | 1033.4603 | 356.3 |
[M]- | 1033.4613 | 356.3 |
Literature stripe
Patent stripe
No patent data available for this compound.