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
3
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 308.6
[M+Na]+ 911.60665 310.2
[M-H]- 887.61015 303.6
[M+NH4]+ 906.65125 312.8
[M+K]+ 927.58059 312.4
[M+H-H2O]+ 871.61469 310.2
[M+HCOO]- 933.61563 317.4
[M+CH3COO]- 947.63128 305.4
[M+Na-2H]- 909.59210 284.3
[M]+ 888.61688 309.2
[M]- 888.61798 309.2
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