CID 131823059

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

Structural Information

Molecular Formula
C43H72O7
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC2=C(C=C(O2)CCCCC)C)C
InChI
InChI=1S/C43H72O7/c1-5-7-19-25-37-31-35(3)40(48-37)27-21-15-11-9-10-12-17-23-29-42(45)47-34-39(33-44)50-43(46)30-24-18-14-13-16-22-28-41-36(4)32-38(49-41)26-20-8-6-2/h31-32,39,44H,5-30,33-34H2,1-4H3/t39-/m0/s1
InChIKey
TZKDDPIOJXBILV-KDXMTYKHSA-N
Compound name
[(2S)-3-hydroxy-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 11-(3-methyl-5-pentylfuran-2-yl)undecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

700.52783 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.53511 294.4
[M+Na]+ 723.51705 275.7
[M-H]- 699.52055 254.2
[M+NH4]+ 718.56165 270.4
[M+K]+ 739.49099 286.8
[M+H-H2O]+ 683.52509 284.7
[M+HCOO]- 745.52603 278.5
[M+CH3COO]- 759.54168 280.5
[M+Na-2H]- 721.50250 279.3
[M]+ 700.52728 265.9
[M]- 700.52838 265.9
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.