CID 131823055

Dg(11m5/13d5/0:0)

Structural Information

Molecular Formula
C48H82O7
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C
InChI
InChI=1S/C48H82O7/c1-6-8-24-30-42-36-39(3)44(53-42)31-26-20-16-14-15-18-22-28-34-47(50)52-38-43(37-49)54-48(51)35-29-23-19-13-11-10-12-17-21-27-33-46-41(5)40(4)45(55-46)32-25-9-7-2/h36,43,49H,6-35,37-38H2,1-5H3/t43-/m0/s1
InChIKey
BSNMUZLISXSAFB-QLKFWGTOSA-N
Compound name
[(2S)-1-hydroxy-3-[11-(3-methyl-5-pentylfuran-2-yl)undecanoyloxy]propan-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

770.6061 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.61338 285.8
[M+Na]+ 793.59532 285.4
[M+NH4]+ 788.63992 284.6
[M+K]+ 809.56926 286.4
[M-H]- 769.59882 271.2
[M+Na-2H]- 791.58077 282.6
[M]+ 770.60555 282.1
[M]- 770.60665 282.1
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.