CID 131823054

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

Structural Information

Molecular Formula
C45H76O7
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC2=C(C=C(O2)CCCCC)C)C
InChI
InChI=1S/C45H76O7/c1-5-7-21-27-39-33-37(3)42(50-39)29-23-17-13-9-11-15-19-25-31-44(47)49-36-41(35-46)52-45(48)32-26-20-16-12-10-14-18-24-30-43-38(4)34-40(51-43)28-22-8-6-2/h33-34,41,46H,5-32,35-36H2,1-4H3/t41-/m0/s1
InChIKey
QEROJSFNLYQVSE-RWYGWLOXSA-N
Compound name
[(2S)-3-hydroxy-2-[11-(3-methyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 11-(3-methyl-5-pentylfuran-2-yl)undecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

728.5591 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.56638 268.7
[M+Na]+ 751.54832 281.9
[M-H]- 727.55182 260.0
[M+NH4]+ 746.59292 276.9
[M+K]+ 767.52226 279.2
[M+H-H2O]+ 711.55636 292.7
[M+HCOO]- 773.55730 284.2
[M+CH3COO]- 787.57295 285.8
[M+Na-2H]- 749.53377 252.7
[M]+ 728.55855 272.5
[M]- 728.55965 272.5
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.