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]+ 757.597676 275.2
[M+Na]+ 779.579618 288.0
[M-H]- 755.583124 265.7
[M+NH4]+ 774.624223 283.3
[M+K]+ 795.553558 286.1
[M+H-H2O]+ 739.587660 282.4
[M+HCOO]- 801.588601 289.9
[M+CH3COO]- 815.604251 291.0
[M+Na-2H]- 777.565066 258.3
[M]+ 756.58985142 279.0
[M]- 756.59094858 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.