CID 503472
Chembl216266
Structural Information
- Molecular Formula
- C51H63F2N7O14
- 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)NOCC4=CC=CC=C4
- InChI
- InChI=1S/C51H63F2N7O14/c1-30(61)54-39(28-43(66)67)49(71)55-36(23-25-42(64)65)47(69)59-45(44(33-18-10-4-11-19-33)34-20-12-5-13-21-34)51(73)56-35(22-24-41(62)63)46(68)57-37(26-31-14-6-2-7-15-31)48(70)58-38(27-40(52)53)50(72)60-74-29-32-16-8-3-9-17-32/h3-5,8-13,16-21,31,35-40,44-45H,2,6-7,14-15,22-29H2,1H3,(H,54,61)(H,55,71)(H,56,73)(H,57,68)(H,58,70)(H,59,69)(H,60,72)(H,62,63)(H,64,65)(H,66,67)/t35-,36-,37-,38-,39-,45-/m0/s1
- InChIKey
- XCUYYOPASQHWDC-FNMDYEDDSA-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-(phenylmethoxyamino)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]+ | 1036.4474 | 313.2 |
[M+Na]+ | 1058.4293 | 309.2 |
[M-H]- | 1034.4328 | 321.5 |
[M+NH4]+ | 1053.4739 | 315.4 |
[M+K]+ | 1074.4033 | 303.9 |
[M+H-H2O]+ | 1018.4374 | 285.6 |
[M+HCOO]- | 1080.4383 | 314.9 |
[M+CH3COO]- | 1094.4540 | 316.5 |
[M+Na-2H]- | 1056.4148 | 352.7 |
[M]+ | 1035.4396 | 353.8 |
[M]- | 1035.4406 | 353.8 |
Literature stripe
Patent stripe
No patent data available for this compound.