CID 6478235
Chembl95053
Structural Information
- Molecular Formula
- C33H43N3O7
- SMILES
- CCOC(=O)/C=C/[C@H](CCC(=O)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
- InChI
- InChI=1S/C33H43N3O7/c1-5-42-30(38)19-18-27(17-16-24(4)37)34-31(39)29(21-25-12-8-6-9-13-25)35-32(40)28(20-23(2)3)36-33(41)43-22-26-14-10-7-11-15-26/h6-15,18-19,23,27-29H,5,16-17,20-22H2,1-4H3,(H,34,39)(H,35,40)(H,36,41)/b19-18+/t27-,28-,29-/m0/s1
- InChIKey
- QHWRONZQTPAYRW-YKAJZYPISA-N
- Compound name
- ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxooct-2-enoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 594.31738 | 248.9 |
[M+Na]+ | 616.29932 | 242.8 |
[M-H]- | 592.30282 | 251.9 |
[M+NH4]+ | 611.34392 | 240.1 |
[M+K]+ | 632.27326 | 242.7 |
[M+H-H2O]+ | 576.30736 | 237.6 |
[M+HCOO]- | 638.30830 | 225.4 |
[M+CH3COO]- | 652.32395 | 266.8 |
[M+Na-2H]- | 614.28477 | 239.2 |
[M]+ | 593.30955 | 251.9 |
[M]- | 593.31065 | 251.9 |
Literature stripe
Patent stripe
No patent data available for this compound.