CID 9898327

Sucrose stearate

Structural Information

Molecular Formula
C30H56O12
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@]1([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C30H56O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(33)39-20-30(28(38)25(35)22(19-32)41-30)42-29-27(37)26(36)24(34)21(18-31)40-29/h21-22,24-29,31-32,34-38H,2-20H2,1H3/t21-,22-,24-,25-,26+,27-,28+,29-,30+/m1/s1
InChIKey
SZYSLWCAWVWFLT-UTGHZIEOSA-N
Compound name
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

41
References

23158
Patents

608.3772 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.38448 246.6
[M+Na]+ 631.36642 245.6
[M+NH4]+ 626.41102 241.8
[M+K]+ 647.34036 243.4
[M-H]- 607.36992 239.4
[M+Na-2H]- 629.35187 237.8
[M]+ 608.37665 243.8
[M]- 608.37775 243.8
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