CID 131808486

Tg(i-14:0/i-19:0/i-18:0)

Structural Information

Molecular Formula
C54H104O6
SMILES
CC(C)CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C
InChI
InChI=1S/C54H104O6/c1-48(2)40-34-28-22-16-12-8-7-9-15-19-27-33-39-45-54(57)60-51(47-59-53(56)44-38-32-26-21-20-24-30-36-42-50(5)6)46-58-52(55)43-37-31-25-18-14-11-10-13-17-23-29-35-41-49(3)4/h48-51H,7-47H2,1-6H3/t51-/m1/s1
InChIKey
HEINSFIUUDBVCV-NLXJDERGSA-N
Compound name
[(2R)-1-(16-methylheptadecanoyloxy)-3-(12-methyltridecanoyloxy)propan-2-yl] 17-methyloctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

848.78326 Da
Monoisotopic Mass

22.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.79054 313.6
[M+Na]+ 871.77248 318.4
[M-H]- 847.77598 300.8
[M+NH4]+ 866.81708 325.3
[M+K]+ 887.74642 328.8
[M+H-H2O]+ 831.78052 315.8
[M+HCOO]- 893.78146 301.7
[M+CH3COO]- 907.79711 313.0
[M+Na-2H]- 869.75793 293.8
[M]+ 848.78271 316.4
[M]- 848.78381 316.4
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.