CID 101420112

3-[3-[(2r,3r,4r,5r,6s)-4,5-dihydroxy-6-methyl-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetradecanoyloxy]tetradecanoic acid

Structural Information

Molecular Formula
C40H74O13
SMILES
CCCCCCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCCCCCC)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O
InChI
InChI=1S/C40H74O13/c1-5-7-9-11-13-15-17-19-21-23-29(25-31(41)42)51-32(43)26-30(24-22-20-18-16-14-12-10-8-6-2)52-40-38(36(47)34(45)28(4)50-40)53-39-37(48)35(46)33(44)27(3)49-39/h27-30,33-40,44-48H,5-26H2,1-4H3,(H,41,42)/t27-,28-,29?,30?,33-,34-,35+,36+,37+,38+,39-,40-/m0/s1
InChIKey
FGJVMBHDJYETHF-WYFPESHASA-N
Compound name
3-[3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetradecanoyloxy]tetradecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.51294 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.52022 278.0
[M+Na]+ 785.50216 278.5
[M-H]- 761.50566 275.3
[M+NH4]+ 780.54676 279.6
[M+K]+ 801.47610 279.7
[M+H-H2O]+ 745.51020 279.4
[M+HCOO]- 807.51114 287.5
[M+CH3COO]- 821.52679 287.6
[M+Na-2H]- 783.48761 257.1
[M]+ 762.51239 275.4
[M]- 762.51349 275.4
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

No patent data available for this compound.