CID 131823063

Dg(13d5/11m5/0:0)

Structural Information

Molecular Formula
C48H82O7
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C
InChI
InChI=1S/C48H82O7/c1-6-8-24-30-42-36-39(3)44(53-42)31-26-20-16-14-15-19-23-29-35-48(51)54-43(37-49)38-52-47(50)34-28-22-18-13-11-10-12-17-21-27-33-46-41(5)40(4)45(55-46)32-25-9-7-2/h36,43,49H,6-35,37-38H2,1-5H3/t43-/m0/s1
InChIKey
IWVVZKHYICKZQX-QLKFWGTOSA-N
Compound name
[(2S)-3-hydroxy-2-[11-(3-methyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

770.6061 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.613376 279.9
[M+Na]+ 793.595318 292.5
[M-H]- 769.598824 270.6
[M+NH4]+ 788.639923 288.3
[M+K]+ 809.569258 291.4
[M+H-H2O]+ 753.603360 286.9
[M+HCOO]- 815.604301 294.4
[M+CH3COO]- 829.619951 295.0
[M+Na-2H]- 791.580766 262.5
[M]+ 770.60555142 283.7
[M]- 770.60664858 283.7
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.