CID 131803156

Tg(12:0/12:0/a-15:0)[rac]

Structural Information

Molecular Formula
C42H80O6
SMILES
CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC
InChI
InChI=1S/C42H80O6/c1-5-8-10-12-14-16-21-25-29-33-40(43)46-36-39(48-42(45)35-31-27-23-17-15-13-11-9-6-2)37-47-41(44)34-30-26-22-19-18-20-24-28-32-38(4)7-3/h38-39H,5-37H2,1-4H3/t38?,39-/m0/s1
InChIKey
PGOCROMVSQNGMJ-RVFUZGKFSA-N
Compound name
[(2S)-2,3-di(dodecanoyloxy)propyl] 12-methyltetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.5955 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.60278 277.5
[M+Na]+ 703.58472 283.1
[M-H]- 679.58822 266.0
[M+NH4]+ 698.62932 286.0
[M+K]+ 719.55866 287.6
[M+H-H2O]+ 663.59276 279.6
[M+HCOO]- 725.59370 274.8
[M+CH3COO]- 739.60935 281.3
[M+Na-2H]- 701.57017 260.7
[M]+ 680.59495 278.8
[M]- 680.59605 278.8
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.