CID 131803428

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

Structural Information

Molecular Formula
C43H82O6
SMILES
CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
InChI
InChI=1S/C43H82O6/c1-6-7-8-9-10-11-18-23-28-33-41(44)47-36-40(49-43(46)35-30-25-20-15-13-17-22-27-32-39(4)5)37-48-42(45)34-29-24-19-14-12-16-21-26-31-38(2)3/h38-40H,6-37H2,1-5H3/t40-/m0/s1
InChIKey
YQMOOAPAQAWKHT-FAIXQHPJSA-N
Compound name
[(2S)-3-dodecanoyloxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.61115 Da
Monoisotopic Mass

17.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.61843 286.9
[M+Na]+ 717.60037 286.5
[M+NH4]+ 712.64497 291.1
[M+K]+ 733.57431 288.2
[M-H]- 693.60387 274.3
[M+Na-2H]- 715.58582 284.5
[M]+ 694.61060 284.2
[M]- 694.61170 284.2
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.