CID 131779566

Tg(8:0/i-14:0/12:0)

Structural Information

Molecular Formula
C37H70O6
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC(C)C
InChI
InChI=1S/C37H70O6/c1-5-7-9-11-12-13-17-21-25-29-36(39)42-32-34(31-41-35(38)28-24-19-10-8-6-2)43-37(40)30-26-22-18-15-14-16-20-23-27-33(3)4/h33-34H,5-32H2,1-4H3/t34-/m0/s1
InChIKey
FNCCLQRZAXJURS-UMSFTDKQSA-N
Compound name
[(2S)-1-dodecanoyloxy-3-octanoyloxypropan-2-yl] 12-methyltridecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

610.5172 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.52448 260.7
[M+Na]+ 633.50642 267.2
[M-H]- 609.50992 251.1
[M+NH4]+ 628.55102 269.3
[M+K]+ 649.48036 269.6
[M+H-H2O]+ 593.51446 263.3
[M+HCOO]- 655.51540 259.9
[M+CH3COO]- 669.53105 268.0
[M+Na-2H]- 631.49187 246.0
[M]+ 610.51665 261.9
[M]- 610.51775 261.9
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.