CID 86576301

[triacetoxy-benzyloxy-dihydroxy-isopropenyl-(isopropenyloxymethyl)-dimethyl-[?]yl] acetate

Structural Information

Molecular Formula
C38H50O13
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)O)OCC5=CC=CC=C5)C)O
InChI
InChI=1S/C38H50O13/c1-19(2)36(43)31(45-17-27-14-12-11-13-15-27)22(6)37(44)28-16-21(5)30(47-23(7)39)38(28)34(50-26(10)42)35(51-38,18-46-20(3)4)32(48-24(8)40)29(37)33(36)49-25(9)41/h11-15,21-22,28-34,43-44H,1,3,16-18H2,2,4-10H3/t21-,22+,28-,29-,30-,31-,32-,33+,34+,35?,36-,37-,38+/m0/s1
InChIKey
YKBMJIBMEDFILD-OIBVSRLJSA-N
Compound name
[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11R,12S,15S)-10,12,15-triacetyloxy-6,9-dihydroxy-3,7-dimethyl-8-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

714.32513 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.33241 269.0
[M+Na]+ 737.31435 269.5
[M-H]- 713.31785 273.2
[M+NH4]+ 732.35895 271.9
[M+K]+ 753.28829 272.9
[M+H-H2O]+ 697.32239 266.2
[M+HCOO]- 759.32333 265.6
[M+CH3COO]- 773.33898 274.2
[M+Na-2H]- 735.29980 250.2
[M]+ 714.32458 244.5
[M]- 714.32568 244.5
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.