CID 10501064
Isosorbide dicaprylate
Structural Information
- Molecular Formula
- C22H38O6
- SMILES
- CCCCCCCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)CCCCCCC
- InChI
- InChI=1S/C22H38O6/c1-3-5-7-9-11-13-19(23)27-17-15-25-22-18(16-26-21(17)22)28-20(24)14-12-10-8-6-4-2/h17-18,21-22H,3-16H2,1-2H3/t17-,18+,21-,22-/m1/s1
- InChIKey
- BIOGOMUNGWOQHV-GMQQQROESA-N
- Compound name
- [(3S,3aR,6R,6aR)-6-octanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] octanoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 399.27413 | 205.1 |
[M+Na]+ | 421.25607 | 206.4 |
[M-H]- | 397.25957 | 208.2 |
[M+NH4]+ | 416.30067 | 217.9 |
[M+K]+ | 437.23001 | 206.2 |
[M+H-H2O]+ | 381.26411 | 199.5 |
[M+HCOO]- | 443.26505 | 219.7 |
[M+CH3COO]- | 457.28070 | 222.3 |
[M+Na-2H]- | 419.24152 | 200.4 |
[M]+ | 398.26630 | 213.1 |
[M]- | 398.26740 | 213.1 |
Literature stripe
No literature data available for this compound.