CID 131823072

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

Structural Information

Molecular Formula
C47H80O7
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=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)31-25-19-15-11-9-10-12-17-21-27-33-46(49)51-38-43(37-48)54-47(50)34-28-22-18-14-13-16-20-26-32-45-40(4)36-42(53-45)30-24-8-6-2/h35-36,43,48H,5-34,37-38H2,1-4H3/t43-/m0/s1
InChIKey
GYIXWZLIXPEOLZ-QLKFWGTOSA-N
Compound name
[(2S)-3-hydroxy-2-[11-(3-methyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 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 275.2
[M+Na]+ 779.57962 288.0
[M-H]- 755.58312 265.7
[M+NH4]+ 774.62422 283.3
[M+K]+ 795.55356 286.1
[M+H-H2O]+ 739.58766 282.4
[M+HCOO]- 801.58860 289.9
[M+CH3COO]- 815.60425 291.0
[M+Na-2H]- 777.56507 258.3
[M]+ 756.58985 279.0
[M]- 756.59095 279.0
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.