CID 131823048

Dg(11m3/9d3/0:0)

Structural Information

Molecular Formula
C40H66O7
SMILES
CCCC1=CC(=C(O1)CCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)C
InChI
InChI=1S/C40H66O7/c1-6-22-34-28-31(3)36(45-34)24-18-14-10-8-9-11-16-20-26-39(42)44-30-35(29-41)46-40(43)27-21-17-13-12-15-19-25-38-33(5)32(4)37(47-38)23-7-2/h28,35,41H,6-27,29-30H2,1-5H3/t35-/m0/s1
InChIKey
QODUICAMTVEFAE-DHUJRADRSA-N
Compound name
[(2S)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-hydroxypropyl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

658.48083 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.488106 281.2
[M+Na]+ 681.470048 280.0
[M-H]- 657.473554 285.1
[M+NH4]+ 676.514653 262.2
[M+K]+ 697.443988 276.5
[M+H-H2O]+ 641.478090 272.4
[M+HCOO]- 703.479031 271.3
[M+CH3COO]- 717.494681 273.9
[M+Na-2H]- 679.455496 267.1
[M]+ 658.48028142 299.7
[M]- 658.48137858 299.7
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.