CID 46882260
Aplidic acid b
Structural Information
- Molecular Formula
- C30H37NO3
- SMILES
- C1C[C@H]2C=C[C@H]([C@@H]([C@@H]2C1)/C=C/C=C/C(=O)NCCC3=CC=CC=C3)/C=C/C=C/CCCC(=O)O
- InChI
- InChI=1S/C30H37NO3/c32-29(31-23-22-24-12-5-4-6-13-24)18-10-9-16-27-25(20-21-26-15-11-17-28(26)27)14-7-2-1-3-8-19-30(33)34/h1-2,4-7,9-10,12-14,16,18,20-21,25-28H,3,8,11,15,17,19,22-23H2,(H,31,32)(H,33,34)/b2-1+,14-7+,16-9+,18-10+/t25-,26+,27+,28-/m1/s1
- InChIKey
- QRWPHMHMPOYWGH-JUHMXDIUSA-N
- Compound name
- (5E,7E)-8-[(3aR,4R,5R,7aS)-4-[(1E,3E)-5-oxo-5-(2-phenylethylamino)penta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 460.28462 | 220.1 |
[M+Na]+ | 482.26656 | 219.4 |
[M-H]- | 458.27006 | 223.0 |
[M+NH4]+ | 477.31116 | 229.5 |
[M+K]+ | 498.24050 | 210.4 |
[M+H-H2O]+ | 442.27460 | 211.1 |
[M+HCOO]- | 504.27554 | 234.3 |
[M+CH3COO]- | 518.29119 | 233.2 |
[M+Na-2H]- | 480.25201 | 213.7 |
[M]+ | 459.27679 | 216.4 |
[M]- | 459.27789 | 216.4 |
Literature stripe
Patent stripe
No patent data available for this compound.