CID 44146249

Sucrose trilaurate

Structural Information

Molecular Formula
C48H88O14
SMILES
CCCCCCCCCCCC(=O)OC[C@@]1([C@H]([C@@H]([C@H](O1)CO)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C48H88O14/c1-4-7-10-13-16-19-22-25-28-31-39(51)57-36-48(62-47-44(56)43(55)42(54)37(34-49)58-47)46(60-41(53)33-30-27-24-21-18-15-12-9-6-3)45(38(35-50)61-48)59-40(52)32-29-26-23-20-17-14-11-8-5-2/h37-38,42-47,49-50,54-56H,4-36H2,1-3H3/t37-,38-,42-,43+,44-,45-,46+,47-,48+/m1/s1
InChIKey
NJWPTAJOXLJZHJ-XQAXEFKXSA-N
Compound name
[(2S,3S,4R,5R)-3,4-di(dodecanoyloxy)-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl dodecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

481
Patents

888.61743 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.62471 307.3
[M+Na]+ 911.60665 303.7
[M+NH4]+ 906.65125 304.9
[M+K]+ 927.58059 306.2
[M-H]- 887.61015 297.7
[M+Na-2H]- 909.59210 303.0
[M]+ 888.61688 304.3
[M]- 888.61798 304.3
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