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]+ 659.48811 281.2
[M+Na]+ 681.47005 280.0
[M-H]- 657.47355 285.1
[M+NH4]+ 676.51465 262.2
[M+K]+ 697.44399 276.5
[M+H-H2O]+ 641.47809 272.4
[M+HCOO]- 703.47903 271.3
[M+CH3COO]- 717.49468 273.9
[M+Na-2H]- 679.45550 267.1
[M]+ 658.48028 299.7
[M]- 658.48138 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.