CID 448657
3-n-octanoylsucrose
Structural Information
- Molecular Formula
- C20H36O12
- SMILES
- CCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1O)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)CO)O
- InChI
- InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(24)30-17-14(25)11(8-21)29-19(16(17)27)32-20(10-23)18(28)15(26)12(9-22)31-20/h11-12,14-19,21-23,25-28H,2-10H2,1H3/t11-,12-,14-,15-,16-,17+,18+,19-,20+/m1/s1
- InChIKey
- NMVDZWILYFXVBZ-PQJCEUABSA-N
- Compound name
- [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] octanoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 469.22795 | 204.1 |
[M+Na]+ | 491.20989 | 204.7 |
[M-H]- | 467.21339 | 201.5 |
[M+NH4]+ | 486.25449 | 208.5 |
[M+K]+ | 507.18383 | 205.6 |
[M+H-H2O]+ | 451.21793 | 199.2 |
[M+HCOO]- | 513.21887 | 208.4 |
[M+CH3COO]- | 527.23452 | 223.0 |
[M+Na-2H]- | 489.19534 | 199.5 |
[M]+ | 468.22012 | 207.1 |
[M]- | 468.22122 | 207.1 |