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

compound 2d structure
1
Annotation Hits

0
References

8
Patents

468.22067 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe