CID 131823037

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

Structural Information

Molecular Formula
C49H84O7
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C)C
InChI
InChI=1S/C49H84O7/c1-7-9-25-31-44-39(3)41(5)46(55-44)33-27-21-17-13-11-12-14-20-24-30-36-49(52)54-43(37-50)38-53-48(51)35-29-23-19-16-15-18-22-28-34-47-42(6)40(4)45(56-47)32-26-10-8-2/h43,50H,7-38H2,1-6H3/t43-/m0/s1
InChIKey
ISLVTURGTCFCRO-QLKFWGTOSA-N
Compound name
[(2S)-1-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-hydroxypropan-2-yl] 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

784.6217 Da
Monoisotopic Mass

16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.62898 284.7
[M+Na]+ 807.61092 296.9
[M-H]- 783.61442 275.5
[M+NH4]+ 802.65552 293.2
[M+K]+ 823.58486 296.7
[M+H-H2O]+ 767.61896 291.3
[M+HCOO]- 829.61990 298.8
[M+CH3COO]- 843.63555 298.9
[M+Na-2H]- 805.59637 266.7
[M]+ 784.62115 288.5
[M]- 784.62225 288.5
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.