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]+ 785.628976 281.5
[M+Na]+ 807.610918 294.0
[M-H]- 783.614424 271.3
[M+NH4]+ 802.655523 289.6
[M+K]+ 823.584858 293.0
[M+H-H2O]+ 767.618960 288.6
[M+HCOO]- 829.619901 295.5
[M+CH3COO]- 843.635551 296.2
[M+Na-2H]- 805.596366 263.9
[M]+ 784.62115142 285.4
[M]- 784.62224858 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.