CID 131823056

Dg(11m5/13m5/0:0)

Structural Information

Molecular Formula
C47H80O7
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC2=C(C=C(O2)CCCCC)C)C
InChI
InChI=1S/C47H80O7/c1-5-7-23-29-41-35-39(3)44(52-41)31-25-19-15-11-9-10-12-18-22-28-34-47(50)54-43(37-48)38-51-46(49)33-27-21-17-14-13-16-20-26-32-45-40(4)36-42(53-45)30-24-8-6-2/h35-36,43,48H,5-34,37-38H2,1-4H3/t43-/m0/s1
InChIKey
LXAIYARWNATWBL-QLKFWGTOSA-N
Compound name
[(2S)-1-hydroxy-3-[11-(3-methyl-5-pentylfuran-2-yl)undecanoyloxy]propan-2-yl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

756.5904 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.59768 280.9
[M+Na]+ 779.57962 280.9
[M+NH4]+ 774.62422 279.9
[M+K]+ 795.55356 281.9
[M-H]- 755.58312 266.5
[M+Na-2H]- 777.56507 278.2
[M]+ 756.58985 277.4
[M]- 756.59095 277.4
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.