CID 73555443

Tetradecanoic acid, 1,1'-(2-((3-((1-oxotetradecyl)oxy)-2,2-bis(((1-oxotetradecyl)oxy)methyl)propoxy)methyl)-2-(((1-oxotetradecyl)oxy)methyl)-1,3-propanediyl) ester

Structural Information

Molecular Formula
C94H178O13
SMILES
CCCCCCCCCCCCCC(=O)OCC(COCC(COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C94H178O13/c1-7-13-19-25-31-37-43-49-55-61-67-73-87(95)102-81-93(82-103-88(96)74-68-62-56-50-44-38-32-26-20-14-8-2,83-104-89(97)75-69-63-57-51-45-39-33-27-21-15-9-3)79-101-80-94(84-105-90(98)76-70-64-58-52-46-40-34-28-22-16-10-4,85-106-91(99)77-71-65-59-53-47-41-35-29-23-17-11-5)86-107-92(100)78-72-66-60-54-48-42-36-30-24-18-12-6/h7-86H2,1-6H3
InChIKey
AHDLNXGQLLQZTD-UHFFFAOYSA-N
Compound name
[3-tetradecanoyloxy-2-[[3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propoxy]methyl]-2-(tetradecanoyloxymethyl)propyl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

573
Patents

1515.3268 Da
Monoisotopic Mass

37.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1516.3341 427.9
[M+Na]+ 1538.3160 424.2
[M-H]- 1514.3195 411.8
[M+NH4]+ 1533.3606 447.8
[M+K]+ 1554.2900 449.7
[M+H-H2O]+ 1498.3241 425.1
[M+HCOO]- 1560.3250 408.6
[M+CH3COO]- 1574.3407 395.9
[M+Na-2H]- 1536.3015 396.1
[M]+ 1515.3263 452.4
[M]- 1515.3273 452.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe