CID 131823060

Dg(13d5/11d3/0:0)

Structural Information

Molecular Formula
C47H80O7
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCC)C)C)C)C
InChI
InChI=1S/C47H80O7/c1-7-9-24-30-43-39(5)40(6)45(54-43)32-26-20-16-12-10-11-13-18-22-27-33-46(49)51-36-41(35-48)52-47(50)34-28-23-19-15-14-17-21-25-31-44-38(4)37(3)42(53-44)29-8-2/h41,48H,7-36H2,1-6H3/t41-/m0/s1
InChIKey
GHBDJOWRWLWDSN-RWYGWLOXSA-N
Compound name
[(2S)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-hydroxypropyl] 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]+ 757.597676 278.3
[M+Na]+ 779.579618 290.8
[M-H]- 755.583124 269.8
[M+NH4]+ 774.624223 286.9
[M+K]+ 795.553558 289.8
[M+H-H2O]+ 739.587660 285.1
[M+HCOO]- 801.588601 293.2
[M+CH3COO]- 815.604251 293.7
[M+Na-2H]- 777.565066 261.2
[M]+ 756.58985142 282.0
[M]- 756.59094858 282.0
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.