CID 129906973

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

Structural Information

Molecular Formula
C44H54O11
SMILES
C[C@@H]1CCCCCC[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](C7)C)O)O)COC(=O)C8=CC=CC=C8)(O2)O3)C(=C)C)COC(=O)C9=CC=CC=C9)O
InChI
InChI=1S/C44H54O11/c1-25(2)31-21-30(23-50-37(46)28-16-10-7-11-17-28)42-34-33-26(3)15-9-5-6-14-20-32(45)44(53-42)54-43(31,55-44)35(42)36-41(52-36,39(48)40(34,49)22-27(33)4)24-51-38(47)29-18-12-8-13-19-29/h7-8,10-13,16-19,26-27,30-36,39,45,48-49H,1,5-6,9,14-15,20-24H2,2-4H3/t26-,27-,30+,31+,32-,33+,34-,35-,36+,39+,40+,41+,42+,43?,44?/m1/s1
InChIKey
FIHSTIYCZMOFIK-WNHADJLLSA-N
Compound name
[(1S,2S,4S,6R,7S,9R,10S,11S,13R,14S,15R,22R,25R)-9-(benzoyloxymethyl)-10,11,22-trihydroxy-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

758.36664 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.37392 264.8
[M+Na]+ 781.35586 263.6
[M-H]- 757.35936 260.4
[M+NH4]+ 776.40046 263.0
[M+K]+ 797.32980 247.2
[M+H-H2O]+ 741.36390 247.8
[M+HCOO]- 803.36484 264.4
[M+CH3COO]- 817.38049 267.3
[M+Na-2H]- 779.34131 276.6
[M]+ 758.36609 272.4
[M]- 758.36719 272.4
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.