CID 131823031

Dg(11d3/9d5/0:0)

Structural Information

Molecular Formula
C43H72O7
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCC)C)C)C)C
InChI
InChI=1S/C43H72O7/c1-7-9-20-26-39-35(5)36(6)41(50-39)28-22-17-14-15-19-24-30-43(46)48-37(31-44)32-47-42(45)29-23-18-13-11-10-12-16-21-27-40-34(4)33(3)38(49-40)25-8-2/h37,44H,7-32H2,1-6H3/t37-/m0/s1
InChIKey
GQPSXNHEIRWJCV-QNGWXLTQSA-N
Compound name
[(2S)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-hydroxypropyl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

700.52783 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.53511 293.5
[M+Na]+ 723.51705 278.5
[M-H]- 699.52055 258.3
[M+NH4]+ 718.56165 273.9
[M+K]+ 739.49099 287.8
[M+H-H2O]+ 683.52509 284.6
[M+HCOO]- 745.52603 281.8
[M+CH3COO]- 759.54168 283.3
[M+Na-2H]- 721.50250 277.4
[M]+ 700.52728 268.9
[M]- 700.52838 268.9
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.