CID 86576386

(tetraacetoxy-benzyloxy-hydroxy-isopropenyl-trimethyl-[?]yl) acetate

Structural Information

Molecular Formula
C37H48O13
SMILES
C[C@H]1CC2[C@]3([C@@H]([C@@H]([C@]([C@@H]([C@@H]3[C@@H]([C@@]4([C@H]([C@@]2([C@H]1OC(=O)C)O4)OC(=O)C)C)OC(=O)C)OC(=O)C)(C(=C)C)OCC5=CC=CC=C5)OC(=O)C)C)O
InChI
InChI=1S/C37H48O13/c1-18(2)36(44-17-26-14-12-11-13-15-26)30(46-22(6)39)20(4)35(43)27-16-19(3)29(45-21(5)38)37(27)33(49-25(9)42)34(10,50-37)31(47-23(7)40)28(35)32(36)48-24(8)41/h11-15,19-20,27-33,43H,1,16-17H2,2-10H3/t19-,20+,27?,28-,29-,30-,31-,32+,33+,34+,35-,36-,37+/m0/s1
InChIKey
JFFOBRRRIBOVSE-FZYGOZAUSA-N
Compound name
[(1R,2S,3S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-8,10,12,15-tetraacetyloxy-6-hydroxy-3,7,13-trimethyl-9-phenylmethoxy-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

700.3095 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.31678 263.9
[M+Na]+ 723.29872 265.3
[M-H]- 699.30222 269.4
[M+NH4]+ 718.34332 267.9
[M+K]+ 739.27266 268.9
[M+H-H2O]+ 683.30676 261.2
[M+HCOO]- 745.30770 262.0
[M+CH3COO]- 759.32335 273.0
[M+Na-2H]- 721.28417 259.3
[M]+ 700.30895 277.8
[M]- 700.31005 277.8
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.