CID 131823102

Dg(9m5/9d5/0:0)

Structural Information

Molecular Formula
C42H70O7
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C
InChI
InChI=1S/C42H70O7/c1-6-8-18-24-36-30-33(3)38(47-36)25-20-14-10-12-16-22-28-41(44)46-32-37(31-43)48-42(45)29-23-17-13-11-15-21-27-40-35(5)34(4)39(49-40)26-19-9-7-2/h30,37,43H,6-29,31-32H2,1-5H3/t37-/m0/s1
InChIKey
DSKJJUAFZIDNKI-QNGWXLTQSA-N
Compound name
[(2S)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-hydroxypropyl] 9-(3-methyl-5-pentylfuran-2-yl)nonanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

686.51215 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.519426 289.8
[M+Na]+ 709.501368 287.6
[M-H]- 685.504874 253.3
[M+NH4]+ 704.545973 268.9
[M+K]+ 725.475308 283.8
[M+H-H2O]+ 669.509410 280.6
[M+HCOO]- 731.510351 277.2
[M+CH3COO]- 745.526001 279.3
[M+Na-2H]- 707.486816 274.7
[M]+ 686.51160142 264.1
[M]- 686.51269858 264.1
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.