CID 131807370

Tg(i-14:0/8:0/a-17:0)[rac]

Structural Information

Molecular Formula
C42H80O6
SMILES
CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCC(C)C
InChI
InChI=1S/C42H80O6/c1-6-8-9-20-29-34-42(45)48-39(36-47-41(44)33-28-24-19-15-14-16-21-25-30-37(3)4)35-46-40(43)32-27-23-18-13-11-10-12-17-22-26-31-38(5)7-2/h37-39H,6-36H2,1-5H3/t38?,39-/m1/s1
InChIKey
TYSHNBFLXVYKNR-KLMICZSBSA-N
Compound name
[(2R)-3-(12-methyltridecanoyloxy)-2-octanoyloxypropyl] 14-methylhexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.5955 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.60278 283.5
[M+Na]+ 703.58472 283.2
[M+NH4]+ 698.62932 287.7
[M+K]+ 719.55866 284.8
[M-H]- 679.58822 271.3
[M+Na-2H]- 701.57017 281.5
[M]+ 680.59495 280.9
[M]- 680.59605 280.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.