CID 129906934

[acetoxymethyl-benzoyloxy-trihydroxy-(hydroxymethyl)-isopropenyl-dimethyl-[?]yl] benzoate

Structural Information

Molecular Formula
C46H56O14
SMILES
C[C@@H]1C[C@H](CCCC[C@H](C23O[C@]45[C@@H](C[C@H](C([C@@H]4[C@H]6[C@](O6)([C@H]([C@]7([C@H]5[C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=CC=C8)C)O)O)CO)(O2)O3)C(=C)C)COC(=O)C)O)OC(=O)C9=CC=CC=C9
InChI
InChI=1S/C46H56O14/c1-24(2)32-21-30(22-54-27(5)48)44-35-34-25(3)20-31(55-39(50)28-14-8-6-9-15-28)18-12-13-19-33(49)46(58-44)59-45(32,60-46)36(44)38-42(23-47,57-38)41(52)43(35,53)37(26(34)4)56-40(51)29-16-10-7-11-17-29/h6-11,14-17,25-26,30-38,41,47,49,52-53H,1,12-13,18-23H2,2-5H3/t25-,26+,30+,31+,32+,33-,34+,35-,36-,37+,38+,41-,42+,43-,44+,45?,46?/m1/s1
InChIKey
OZRHJSUSWNYIFG-XZQQUJHWSA-N
Compound name
[(1S,2S,4S,6R,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-2-(acetyloxymethyl)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.15,23.15,23.01,6.07,9.011,25]heptacosan-17-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

832.367 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.37428 271.0
[M+Na]+ 855.35622 269.5
[M-H]- 831.35972 267.3
[M+NH4]+ 850.40082 269.3
[M+K]+ 871.33016 252.3
[M+H-H2O]+ 815.36426 254.5
[M+HCOO]- 877.36520 270.5
[M+CH3COO]- 891.38085 273.4
[M+Na-2H]- 853.34167 283.9
[M]+ 832.36645 279.4
[M]- 832.36755 279.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.