CID 129906989

(hexadecanoyloxymethyl-hydroxy-isopropenyl-dimethyl-oxo-[?]yl)methyl benzoate

Structural Information

Molecular Formula
C53H76O12
SMILES
CCCCCCCCCCCCCCCC(=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/C53H76O12/c1-6-7-8-9-10-11-12-13-14-15-16-19-25-30-40(54)59-34-49-44(60-49)43-51-38(33-58-45(55)37-28-23-21-24-29-37)32-39(35(2)3)53(43)64-50(63-51,65-53)31-26-20-17-18-22-27-36(4)41-42(51)52(46(49)56)47(57)61-48(41,5)62-52/h21,23-24,28-29,36,38-39,41-44,46,56H,2,6-20,22,25-27,30-34H2,1,3-5H3/t36-,38-,39-,41+,42-,43+,44-,46+,48-,49?,50?,51-,52-,53?/m0/s1
InChIKey
PFYUKNAEPITPHX-OGVOEHJSSA-N
Compound name
[(1S,2S,4S,6R,7S,10R,11S,14R,15R,16S,26S)-9-(hexadecanoyloxymethyl)-10-hydroxy-14,16-dimethyl-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

904.5337 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.54098 271.3
[M+Na]+ 927.52292 267.7
[M-H]- 903.52642 267.7
[M+NH4]+ 922.56752 269.2
[M+K]+ 943.49686 255.8
[M+H-H2O]+ 887.53096 259.3
[M+HCOO]- 949.53190 270.4
[M+CH3COO]- 963.54755 273.1
[M+Na-2H]- 925.50837 282.7
[M]+ 904.53315 275.2
[M]- 904.53425 275.2
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.