CID 161558

Sucrose myristate

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

2
References

2
Patents

552.3146 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.32188 227.0
[M+Na]+ 575.30382 226.5
[M+NH4]+ 570.34842 226.8
[M+K]+ 591.27776 226.3
[M-H]- 551.30732 222.8
[M+Na-2H]- 573.28927 220.7
[M]+ 552.31405 224.9
[M]- 552.31515 224.9
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