CID 129906972

[dibenzoyloxy-trihydroxy-(hydroxymethyl)-isopropenyl-dimethyl-[?]yl]methyl benzoate

Structural Information

Molecular Formula
C51H58O14
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)C9=CC=CC=C9)O)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C51H58O14/c1-28(2)36-25-34(26-59-43(54)31-16-8-5-9-17-31)49-39-38-29(3)24-35(60-44(55)32-18-10-6-11-19-32)22-14-15-23-37(53)51(63-49)64-50(36,65-51)40(49)42-47(27-52,62-42)46(57)48(39,58)41(30(38)4)61-45(56)33-20-12-7-13-21-33/h5-13,16-21,29-30,34-42,46,52-53,57-58H,1,14-15,22-27H2,2-4H3/t29-,30+,34+,35+,36+,37-,38+,39-,40-,41+,42+,46-,47+,48-,49+,50?,51?/m1/s1
InChIKey
IPZVTGQANNNPAO-BFBFHEEVSA-N
Compound name
[(1S,2S,4S,6R,7S,9R,10S,11S,12S,13S,14S,15R,17S,22R,25R)-12,17-dibenzoyloxy-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-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

894.3826 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.38988 282.9
[M+Na]+ 917.37182 282.4
[M-H]- 893.37532 280.1
[M+NH4]+ 912.41642 281.7
[M+K]+ 933.34576 264.6
[M+H-H2O]+ 877.37986 265.3
[M+HCOO]- 939.38080 282.7
[M+CH3COO]- 953.39645 285.1
[M+Na-2H]- 915.35727 295.4
[M]+ 894.38205 294.8
[M]- 894.38315 294.8
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.