CID 121744

30701-38-3

Structural Information

Molecular Formula
C40H74O13
SMILES
CCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C40H74O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(43)49-28-31-37(51-33(44)26-24-22-20-18-16-14-12-10-8-6-4-2)38(48)40(29-42,52-31)53-39-36(47)35(46)34(45)30(27-41)50-39/h30-31,34-39,41-42,45-48H,3-29H2,1-2H3/t30-,31+,34-,35+,36-,37+,38-,39-,40-/m0/s1
InChIKey
JSHQYXYWOLDSFR-QEOXVVEKSA-N
Compound name
[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-tetradecanoyloxy-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.51294 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.52022 280.3
[M+Na]+ 785.50216 277.6
[M+NH4]+ 780.54676 276.3
[M+K]+ 801.47610 277.9
[M-H]- 761.50566 271.2
[M+Na-2H]- 783.48761 277.8
[M]+ 762.51239 276.9
[M]- 762.51349 276.9
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