CID 131823074

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

Structural Information

Molecular Formula
C49H84O7
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC2=C(C=C(O2)CCCCC)C)C
InChI
InChI=1S/C49H84O7/c1-5-7-25-31-43-37-41(3)46(54-43)33-27-21-17-13-9-11-15-19-23-29-35-48(51)53-40-45(39-50)56-49(52)36-30-24-20-16-12-10-14-18-22-28-34-47-42(4)38-44(55-47)32-26-8-6-2/h37-38,45,50H,5-36,39-40H2,1-4H3/t45-/m0/s1
InChIKey
YABOAJMVLWCNEC-GWHBCOKCSA-N
Compound name
[(2S)-3-hydroxy-2-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propyl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

784.6217 Da
Monoisotopic Mass

16.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.62898 281.5
[M+Na]+ 807.61092 294.0
[M-H]- 783.61442 271.3
[M+NH4]+ 802.65552 289.6
[M+K]+ 823.58486 293.0
[M+H-H2O]+ 767.61896 288.6
[M+HCOO]- 829.61990 295.5
[M+CH3COO]- 843.63555 296.2
[M+Na-2H]- 805.59637 263.9
[M]+ 784.62115 285.4
[M]- 784.62225 285.4
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.