CID 131823041

Dg(11d5/9m5/0:0)

Structural Information

Molecular Formula
C44H74O7
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C
InChI
InChI=1S/C44H74O7/c1-6-8-20-26-38-32-35(3)40(49-38)27-22-16-14-15-19-25-31-44(47)50-39(33-45)34-48-43(46)30-24-18-13-11-10-12-17-23-29-42-37(5)36(4)41(51-42)28-21-9-7-2/h32,39,45H,6-31,33-34H2,1-5H3/t39-/m0/s1
InChIKey
NXAGOTJITMIIAN-KDXMTYKHSA-N
Compound name
[(2S)-3-hydroxy-2-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

714.54346 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.55074 267.0
[M+Na]+ 737.53268 280.2
[M-H]- 713.53618 259.2
[M+NH4]+ 732.57728 275.4
[M+K]+ 753.50662 277.6
[M+H-H2O]+ 697.54072 288.8
[M+HCOO]- 759.54166 283.0
[M+CH3COO]- 773.55731 284.5
[M+Na-2H]- 735.51813 282.2
[M]+ 714.54291 270.7
[M]- 714.54401 270.7
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.