CID 121744

Einecs 250-302-3

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 280.6
[M+Na]+ 785.50216 282.0
[M-H]- 761.50566 275.3
[M+NH4]+ 780.54676 280.0
[M+K]+ 801.47610 281.1
[M+H-H2O]+ 745.51020 281.1
[M+HCOO]- 807.51114 292.7
[M+CH3COO]- 821.52679 281.6
[M+Na-2H]- 783.48761 258.0
[M]+ 762.51239 278.2
[M]- 762.51349 278.2
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