CID 5484289

Sucrose dilaurate

Structural Information

Molecular Formula
C36H66O13
SMILES
CCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@]1([C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)OC(=O)CCCCCCCCCCC)CO)O)O
InChI
InChI=1S/C36H66O13/c1-3-5-7-9-11-13-15-17-19-21-28(40)46-34-32(44)30(42)26(23-37)48-36(34,35(25-39)33(45)31(43)27(24-38)47-35)49-29(41)22-20-18-16-14-12-10-8-6-4-2/h26-27,30-34,37-39,42-45H,3-25H2,1-2H3/t26-,27-,30-,31-,32+,33+,34-,35+,36+/m1/s1
InChIKey
BMHNFXNMWLKAIM-VDZNHIKYSA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

706.4503 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.45758 265.3
[M+Na]+ 729.43952 266.4
[M-H]- 705.44302 261.6
[M+NH4]+ 724.48412 263.0
[M+K]+ 745.41346 264.3
[M+H-H2O]+ 689.44756 264.9
[M+HCOO]- 751.44850 276.5
[M+CH3COO]- 765.46415 268.9
[M+Na-2H]- 727.42497 266.4
[M]+ 706.44975 261.4
[M]- 706.45085 261.4
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