CID 5360827

Einecs 248-317-5

Structural Information

Molecular Formula
C48H90O13
SMILES
CCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCCCC)CO)O)O
InChI
InChI=1S/C48H90O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(52)58-46-44(56)42(54)38(35-49)60-48(46,47(37-51)45(57)43(55)39(36-50)59-47)61-41(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-46,49-51,54-57H,3-37H2,1-2H3/t38-,39-,42-,43-,44+,45+,46-,47+,48+/m1/s1
InChIKey
MZNXRHOLDWQYRX-CBKJUIDTSA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-4,5-dihydroxy-6-(hydroxymethyl)-2-octadecanoyloxyoxan-3-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

36
Patents

874.6381 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.64538 303.6
[M+Na]+ 897.62732 302.7
[M-H]- 873.63082 295.6
[M+NH4]+ 892.67192 301.2
[M+K]+ 913.60126 305.5
[M+H-H2O]+ 857.63536 302.1
[M+HCOO]- 919.63630 310.0
[M+CH3COO]- 933.65195 299.7
[M+Na-2H]- 895.61277 277.7
[M]+ 874.63755 301.0
[M]- 874.63865 301.0
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