CID 129906844

[hydroxy-isopropenyl-dimethyl-[[(9z,12z)-octadeca-9,12-dienoyl]oxymethyl]-oxo-[?]yl]methyl benzoate

Structural Information

Molecular Formula
C55H76O12
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC12[C@@H](O1)[C@@H]3[C@@]45[C@@H](C[C@H](C36OC(O4)(O6)CCCCCCC[C@@H]([C@@H]7[C@@H]5[C@]8([C@@H]2O)C(=O)O[C@]7(O8)C)C)C(=C)C)COC(=O)C9=CC=CC=C9
InChI
InChI=1S/C55H76O12/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27-32-42(56)61-36-51-46(62-51)45-53-40(35-60-47(57)39-30-25-23-26-31-39)34-41(37(2)3)55(45)66-52(65-53,67-55)33-28-22-19-20-24-29-38(4)43-44(53)54(48(51)58)49(59)63-50(43,5)64-54/h10-11,13-14,23,25-26,30-31,38,40-41,43-46,48,58H,2,6-9,12,15-22,24,27-29,32-36H2,1,3-5H3/b11-10-,14-13-/t38-,40-,41-,43+,44-,45+,46-,48+,50-,51?,52?,53-,54-,55?/m0/s1
InChIKey
LVHFMAWQDYBMNM-HXBXQRNYSA-N
Compound name
[(1S,2S,4S,6R,7S,10R,11S,14R,15R,16S,26S)-10-hydroxy-14,16-dimethyl-9-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]-12-oxo-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.15,24.15,24.111,14.01,6.07,9.011,26]nonacosan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

928.5337 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.54098 272.3
[M+Na]+ 951.52292 268.5
[M-H]- 927.52642 268.8
[M+NH4]+ 946.56752 270.1
[M+K]+ 967.49686 256.4
[M+H-H2O]+ 911.53096 260.1
[M+HCOO]- 973.53190 271.3
[M+CH3COO]- 987.54755 274.0
[M+Na-2H]- 949.50837 283.7
[M]+ 928.53315 276.2
[M]- 928.53425 276.2
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.