CID 131823034

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

Structural Information

Molecular Formula
C47H80O7
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C)C
InChI
InChI=1S/C47H80O7/c1-7-9-23-29-42-37(3)39(5)44(53-42)31-25-19-15-11-13-17-21-27-33-46(49)51-36-41(35-48)52-47(50)34-28-22-18-14-12-16-20-26-32-45-40(6)38(4)43(54-45)30-24-10-8-2/h41,48H,7-36H2,1-6H3/t41-/m0/s1
InChIKey
KPIYGGCOTIOKSH-RWYGWLOXSA-N
Compound name
[(2S)-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-3-hydroxypropyl] 11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

756.5904 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.59768 278.3
[M+Na]+ 779.57962 290.8
[M-H]- 755.58312 269.8
[M+NH4]+ 774.62422 286.9
[M+K]+ 795.55356 289.8
[M+H-H2O]+ 739.58766 285.1
[M+HCOO]- 801.58860 293.2
[M+CH3COO]- 815.60425 293.7
[M+Na-2H]- 777.56507 261.2
[M]+ 756.58985 282.0
[M]- 756.59095 282.0
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.