CID 131823070

Chebi:184716

Structural Information

Molecular Formula
C48H82O7
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C
InChI
InChI=1S/C48H82O7/c1-6-8-24-30-42-36-39(3)44(53-42)31-26-20-16-12-10-11-13-18-22-28-34-47(50)52-38-43(37-49)54-48(51)35-29-23-19-15-14-17-21-27-33-46-41(5)40(4)45(55-46)32-25-9-7-2/h36,43,49H,6-35,37-38H2,1-5H3/t43-/m0/s1
InChIKey
NDLNCNMCEHUDFD-QLKFWGTOSA-N
Compound name
[(2S)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-hydroxypropyl] 13-(3-methyl-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]+ 771.61338 279.9
[M+Na]+ 793.59532 292.5
[M-H]- 769.59882 270.6
[M+NH4]+ 788.63992 288.3
[M+K]+ 809.56926 291.4
[M+H-H2O]+ 753.60336 286.9
[M+HCOO]- 815.60430 294.4
[M+CH3COO]- 829.61995 295.0
[M+Na-2H]- 791.58077 262.5
[M]+ 770.60555 283.7
[M]- 770.60665 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.