CID 86576300

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

Structural Information

Molecular Formula
C40H52O14
SMILES
C[C@H]1C[C@H]2[C@]3([C@@H]([C@@H]([C@]([C@@H]([C@@H]3[C@@H](C4([C@H]([C@@]2([C@H]1OC(=O)C)O4)OC(=O)C)COC(=C)C)OC(=O)C)OC(=O)C)(C(=C)C)OCC5=CC=CC=C5)OC(=O)C)C)O
InChI
InChI=1S/C40H52O14/c1-20(2)39(48-18-29-15-13-12-14-16-29)33(50-25(8)42)23(6)38(46)30-17-22(5)32(49-24(7)41)40(30)36(53-28(11)45)37(54-40,19-47-21(3)4)34(51-26(9)43)31(38)35(39)52-27(10)44/h12-16,22-23,30-36,46H,1,3,17-19H2,2,4-11H3/t22-,23+,30-,31-,32-,33-,34-,35+,36+,37?,38-,39-,40+/m0/s1
InChIKey
KRMXLZICILVHPF-HNWXVKBYSA-N
Compound name
[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11R,12S,15S)-8,10,12,15-tetraacetyloxy-6-hydroxy-3,7-dimethyl-9-phenylmethoxy-9-prop-1-en-2-yl-13-(prop-1-en-2-yloxymethyl)-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

756.3357 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.34298 243.3
[M+Na]+ 779.32492 235.1
[M-H]- 755.32842 239.6
[M+NH4]+ 774.36952 239.2
[M+K]+ 795.29886 213.1
[M+H-H2O]+ 739.33296 227.1
[M+HCOO]- 801.33390 241.1
[M+CH3COO]- 815.34955 280.4
[M+Na-2H]- 777.31037 254.5
[M]+ 756.33515 249.4
[M]- 756.33625 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.