CID 131823065

Dg(13d5/13m5/0:0)

Structural Information

Molecular Formula
C50H86O7
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C
InChI
InChI=1S/C50H86O7/c1-6-8-26-32-44-38-41(3)46(55-44)33-28-22-18-14-10-13-17-21-25-31-37-50(53)56-45(39-51)40-54-49(52)36-30-24-20-16-12-11-15-19-23-29-35-48-43(5)42(4)47(57-48)34-27-9-7-2/h38,45,51H,6-37,39-40H2,1-5H3/t45-/m0/s1
InChIKey
KPSMVPGFWDUXMC-GWHBCOKCSA-N
Compound name
[(2S)-1-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-hydroxypropan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

798.6373 Da
Monoisotopic Mass

17.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.64458 286.3
[M+Na]+ 821.62652 298.4
[M-H]- 797.63002 276.2
[M+NH4]+ 816.67112 294.6
[M+K]+ 837.60046 298.2
[M+H-H2O]+ 781.63456 293.0
[M+HCOO]- 843.63550 299.9
[M+CH3COO]- 857.65115 300.1
[M+Na-2H]- 819.61197 268.1
[M]+ 798.63675 290.2
[M]- 798.63785 290.2
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.