CID 131823094

Dg(9d5/9m5/0:0)

Structural Information

Molecular Formula
C42H70O7
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C
InChI
InChI=1S/C42H70O7/c1-6-8-18-24-36-30-33(3)38(47-36)25-20-14-10-13-17-23-29-42(45)48-37(31-43)32-46-41(44)28-22-16-12-11-15-21-27-40-35(5)34(4)39(49-40)26-19-9-7-2/h30,37,43H,6-29,31-32H2,1-5H3/t37-/m0/s1
InChIKey
GUEOATRPZOJTIO-QNGWXLTQSA-N
Compound name
[(2S)-1-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-hydroxypropan-2-yl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

686.51215 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.51943 289.8
[M+Na]+ 709.50137 287.6
[M-H]- 685.50487 253.3
[M+NH4]+ 704.54597 268.9
[M+K]+ 725.47531 283.8
[M+H-H2O]+ 669.50941 280.6
[M+HCOO]- 731.51035 277.2
[M+CH3COO]- 745.52600 279.3
[M+Na-2H]- 707.48682 274.7
[M]+ 686.51160 264.1
[M]- 686.51270 264.1
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.