CID 131823097

Dg(9m5/11m3/0:0)

Structural Information

Molecular Formula
C41H68O7
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC2=C(C=C(O2)CCC)C)C
InChI
InChI=1S/C41H68O7/c1-5-7-18-24-36-30-34(4)39(47-36)26-20-15-12-13-16-21-27-40(43)45-32-37(31-42)48-41(44)28-22-17-11-9-8-10-14-19-25-38-33(3)29-35(46-38)23-6-2/h29-30,37,42H,5-28,31-32H2,1-4H3/t37-/m0/s1
InChIKey
PHPDFQBSJGUALZ-QNGWXLTQSA-N
Compound name
[(2S)-1-hydroxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 11-(3-methyl-5-propylfuran-2-yl)undecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

672.4965 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.503776 285.9
[M+Na]+ 695.485718 283.3
[M-H]- 671.489224 289.2
[M+NH4]+ 690.530323 263.8
[M+K]+ 711.459658 279.6
[M+H-H2O]+ 655.493760 276.6
[M+HCOO]- 717.494701 272.6
[M+CH3COO]- 731.510351 275.2
[M+Na-2H]- 693.471166 271.8
[M]+ 672.49595142 304.3
[M]- 672.49704858 304.3
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.