CID 131823025

Dg(11d3/11d5/0:0)

Structural Information

Molecular Formula
C45H76O7
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCC)C)C)C)C
InChI
InChI=1S/C45H76O7/c1-7-9-22-28-41-37(5)38(6)43(52-41)30-24-19-15-11-13-17-21-26-32-45(48)50-39(33-46)34-49-44(47)31-25-20-16-12-10-14-18-23-29-42-36(4)35(3)40(51-42)27-8-2/h39,46H,7-34H2,1-6H3/t39-/m0/s1
InChIKey
IUJLPOCMFJVUKW-KDXMTYKHSA-N
Compound name
[(2S)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-hydroxypropyl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

728.5591 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.56638 271.8
[M+Na]+ 751.54832 284.7
[M-H]- 727.55182 264.1
[M+NH4]+ 746.59292 280.4
[M+K]+ 767.52226 282.9
[M+H-H2O]+ 711.55636 292.7
[M+HCOO]- 773.55730 287.5
[M+CH3COO]- 787.57295 288.5
[M+Na-2H]- 749.53377 255.5
[M]+ 728.55855 275.5
[M]- 728.55965 275.5
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.