CID 499948

[acetoxy-(acetoxymethyl)-dihydroxy-tetramethyl-oxo-[?]yl] tetradecanoate

Structural Information

Molecular Formula
C38H58O9
SMILES
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)COC(=O)C)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C
InChI
InChI=1S/C38H58O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-31(41)46-34-25(3)37(44)29(32-35(6,7)38(32,34)47-27(5)40)21-28(23-45-26(4)39)22-36(43)30(37)20-24(2)33(36)42/h20-21,25,29-30,32,34,43-44H,8-19,22-23H2,1-7H3/t25-,29+,30-,32-,34-,36-,37-,38-/m1/s1
InChIKey
NXSYILYFIHBMDI-IFMCXHKGSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

658.4081 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.41538 245.1
[M+Na]+ 681.39732 248.0
[M-H]- 657.40082 247.2
[M+NH4]+ 676.44192 252.0
[M+K]+ 697.37126 247.4
[M+H-H2O]+ 641.40536 244.6
[M+HCOO]- 703.40630 247.6
[M+CH3COO]- 717.42195 267.7
[M+Na-2H]- 679.38277 240.6
[M]+ 658.40755 257.0
[M]- 658.40865 257.0
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

No patent data available for this compound.