CID 131823073

Dg(13m5/13d5/0:0)

Structural Information

Molecular Formula
C50H86O7
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C
InChI
InChI=1S/C50H86O7/c1-6-8-26-32-44-38-41(3)46(55-44)33-28-22-18-14-10-12-16-20-24-30-36-49(52)54-40-45(39-51)56-50(53)37-31-25-21-17-13-11-15-19-23-29-35-48-43(5)42(4)47(57-48)34-27-9-7-2/h38,45,51H,6-37,39-40H2,1-5H3/t45-/m0/s1
InChIKey
JRIGPNIBCLRVKO-GWHBCOKCSA-N
Compound name
[(2S)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-hydroxypropyl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

798.6373 Da
Monoisotopic Mass

17.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.64458 291.9
[M+Na]+ 821.62652 291.3
[M+NH4]+ 816.67112 290.5
[M+K]+ 837.60046 292.7
[M-H]- 797.63002 276.6
[M+Na-2H]- 819.61197 288.0
[M]+ 798.63675 288.0
[M]- 798.63785 288.0
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.