CID 3051111

Trioleate-2,4,6-tris(dimethylaminomethyl)phenol

Structural Information

Molecular Formula
C69H129N3O7
SMILES
CC(CCCCCCCCCCCCCCCCC(=O)O)N(C)CC1=C(C(=CC(=C1)C(C)N(C)CCCCCCCCCCCCCCCCCC(=O)O)C(C)N(C)CCCCCCCCCCCCCCCCCC(=O)O)O
InChI
InChI=1S/C69H129N3O7/c1-60(51-45-39-33-27-21-15-11-12-18-24-30-36-42-48-54-68(77)78)72(6)59-64-57-63(61(2)70(4)55-49-43-37-31-25-19-13-7-9-16-22-28-34-40-46-52-66(73)74)58-65(69(64)79)62(3)71(5)56-50-44-38-32-26-20-14-8-10-17-23-29-35-41-47-53-67(75)76/h57-58,60-62,79H,7-56,59H2,1-6H3,(H,73,74)(H,75,76)(H,77,78)
InChIKey
RWLRWONNIHIYGR-UHFFFAOYSA-N
Compound name
18-[[3,5-bis[1-[17-carboxyheptadecyl(methyl)amino]ethyl]-2-hydroxyphenyl]methyl-methylamino]nonadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

1111.983 Da
Monoisotopic Mass

16.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1112.9903 374.6
[M+Na]+ 1134.9722 378.1
[M+NH4]+ 1130.0168 380.1
[M+K]+ 1150.9462 382.6
[M-H]- 1110.9757 366.2
[M+Na-2H]- 1132.9577 367.7
[M]+ 1111.9825 374.5
[M]- 1111.9835 374.5
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