CID 109383

Tripentaerythritol, tetraisononanoate, tetra-2-ethylhexanoate

Structural Information

Molecular Formula
C83H152O18
SMILES
CCCCC(CC)C(=O)OCC(COCC(COCC(COC(=O)CCCCCC(C)C)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC)(COC(=O)CCCCCC(C)C)COC(=O)CCCCCC(C)C)(COC(=O)CCCCCC(C)C)COC(=O)C(CC)CCCC
InChI
InChI=1S/C83H152O18/c1-17-25-45-69(21-5)77(88)98-61-82(62-99-78(89)70(22-6)46-26-18-2,59-96-75(86)51-39-31-35-43-67(13)14)55-92-53-81(57-94-73(84)49-37-29-33-41-65(9)10,58-95-74(85)50-38-30-34-42-66(11)12)54-93-56-83(63-100-79(90)71(23-7)47-27-19-3,64-101-80(91)72(24-8)48-28-20-4)60-97-76(87)52-40-32-36-44-68(15)16/h65-72H,17-64H2,1-16H3
InChIKey
LUNNGCNXIJXZDO-UHFFFAOYSA-N
Compound name
[2,2-bis[[2,2-bis(2-ethylhexanoyloxymethyl)-3-(7-methyloctanoyloxy)propoxy]methyl]-3-(7-methyloctanoyloxy)propyl] 7-methyloctanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1437.0979 Da
Monoisotopic Mass

23.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1438.1052 421.0
[M+Na]+ 1460.0871 421.7
[M-H]- 1436.0906 427.9
[M+NH4]+ 1455.1317 458.9
[M+K]+ 1476.0611 446.8
[M+H-H2O]+ 1420.0952 422.4
[M+HCOO]- 1482.0961 382.5
[M+CH3COO]- 1496.1118 375.8
[M+Na-2H]- 1458.0726 397.3
[M]+ 1437.0974 457.3
[M]- 1437.0984 457.3
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

No patent data available for this compound.