CID 14679363

[(1s,3r,4s,5s,6r,8r,26s,27r,29r,30r)-27-(acetyloxymethyl)-4,5,29,30-tetrahydroxy-10-methyl-24-oxo-2,7,9,25,28-pentaoxatricyclo[24.2.2.03,8]triacontan-6-yl]methyl acetate

Structural Information

Molecular Formula
C32H54O14
SMILES
CC1CCCCCCCCCCCCCC(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O1)COC(=O)C)O)O)COC(=O)C
InChI
InChI=1S/C32H54O14/c1-19-15-13-11-9-7-5-4-6-8-10-12-14-16-24(35)45-29-23(18-41-21(3)34)44-31(28(39)27(29)38)46-30-26(37)25(36)22(17-40-20(2)33)43-32(30)42-19/h19,22-23,25-32,36-39H,4-18H2,1-3H3/t19?,22-,23-,25-,26+,27-,28-,29-,30-,31+,32-/m1/s1
InChIKey
IYDINIKMBHTXQB-SBLLRGGNSA-N
Compound name
[(1S,3R,4S,5S,6R,8R,26S,27R,29R,30R)-27-(acetyloxymethyl)-4,5,29,30-tetrahydroxy-10-methyl-24-oxo-2,7,9,25,28-pentaoxatricyclo[24.2.2.03,8]triacontan-6-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.3514 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.35868 237.7
[M+Na]+ 685.34062 235.9
[M-H]- 661.34412 229.6
[M+NH4]+ 680.38522 235.5
[M+K]+ 701.31456 229.8
[M+H-H2O]+ 645.34866 225.9
[M+HCOO]- 707.34960 237.5
[M+CH3COO]- 721.36525 241.0
[M+Na-2H]- 683.32607 246.7
[M]+ 662.35085 238.9
[M]- 662.35195 238.9
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

No patent data available for this compound.