CID 86573541

(acetoxy-tetrahydroxy-isopropenyl-trimethyl-phenoxy-[?]yl) benzoate

Structural Information

Molecular Formula
C36H44O11
SMILES
C[C@H]1CC2[C@]3([C@@H]([C@@H]([C@]4([C@@H]([C@@H]3[C@@H]([C@@]([C@H]([C@@]2([C@H]1O)O)OC(=O)C)(C)O)O)OCO4)C(=C)C)OC(=O)C5=CC=CC=C5)C)OC6=CC=CC=C6
InChI
InChI=1S/C36H44O11/c1-19(2)35-29(46-31(40)23-13-9-7-10-14-23)21(4)36(47-24-15-11-8-12-16-24)25-17-20(3)27(38)34(25,42)32(45-22(5)37)33(6,41)28(39)26(36)30(35)43-18-44-35/h7-16,20-21,25-30,32,38-39,41-42H,1,17-18H2,2-6H3/t20-,21+,25?,26-,27-,28-,29-,30+,32+,33+,34+,35-,36-/m0/s1
InChIKey
KTXRXAMUMZQEQX-FVNMNZMWSA-N
Compound name
[(1R,4S,5S,6R,7R,8R,9S,10S,11R,15R,16S,17R)-7-acetyloxy-5,6,8,9-tetrahydroxy-4,8,17-trimethyl-1-phenoxy-15-prop-1-en-2-yl-12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadecan-16-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

652.2884 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.29568 248.6
[M+Na]+ 675.27762 251.2
[M-H]- 651.28112 256.8
[M+NH4]+ 670.32222 256.9
[M+K]+ 691.25156 254.0
[M+H-H2O]+ 635.28566 244.9
[M+HCOO]- 697.28660 248.2
[M+CH3COO]- 711.30225 261.6
[M+Na-2H]- 673.26307 248.1
[M]+ 652.28785 249.4
[M]- 652.28895 249.4
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.