CID 131823090

Dg(9d5/13d5/0:0)

Structural Information

Molecular Formula
C47H80O7
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C)C
InChI
InChI=1S/C47H80O7/c1-7-9-23-29-42-37(3)39(5)44(53-42)31-25-19-15-13-11-12-14-16-22-28-34-47(50)52-41(35-48)36-51-46(49)33-27-21-18-17-20-26-32-45-40(6)38(4)43(54-45)30-24-10-8-2/h41,48H,7-36H2,1-6H3/t41-/m0/s1
InChIKey
MGEVUIGJXGEONL-RWYGWLOXSA-N
Compound name
[(2S)-1-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-hydroxypropan-2-yl] 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

756.5904 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.59768 284.6
[M+Na]+ 779.57962 284.0
[M+NH4]+ 774.62422 283.1
[M+K]+ 795.55356 284.7
[M-H]- 755.58312 270.4
[M+Na-2H]- 777.56507 281.5
[M]+ 756.58985 280.9
[M]- 756.59095 280.9
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.