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

6
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

patents stripe