CID 57483242

Sucrose, 6-myristate

Structural Information

Molecular Formula
C26H48O12
SMILES
CCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O
InChI
InChI=1S/C26H48O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(29)35-15-18-20(30)22(32)23(33)25(36-18)38-26(16-28)24(34)21(31)17(14-27)37-26/h17-18,20-25,27-28,30-34H,2-16H2,1H3/t17-,18-,20-,21-,22+,23-,24+,25-,26+/m1/s1
InChIKey
DWBHZBUWFIKMNZ-ZHBLIPIOSA-N
Compound name
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2007
Patents

552.3146 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.32188 228.4
[M+Na]+ 575.30382 226.3
[M-H]- 551.30732 224.7
[M+NH4]+ 570.34842 229.4
[M+K]+ 591.27776 226.4
[M+H-H2O]+ 535.31186 222.7
[M+HCOO]- 597.31280 230.7
[M+CH3COO]- 611.32845 239.8
[M+Na-2H]- 573.28927 221.3
[M]+ 552.31405 233.4
[M]- 552.31515 233.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe