CID 6437403

Triethanolamine dioleate

Structural Information

Molecular Formula
C42H79NO5
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)CCO
InChI
InChI=1S/C42H79NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)47-39-36-43(35-38-44)37-40-48-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,44H,3-16,21-40H2,1-2H3/b19-17-,20-18-
InChIKey
LKJAFAGFOFGLLS-CLFAGFIQSA-N
Compound name
2-[2-hydroxyethyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

677.5958 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.60308 281.7
[M+Na]+ 700.58502 288.4
[M-H]- 676.58852 269.5
[M+NH4]+ 695.62962 285.5
[M+K]+ 716.55896 290.4
[M+H-H2O]+ 660.59306 281.3
[M+HCOO]- 722.59400 282.4
[M+CH3COO]- 736.60965 282.4
[M+Na-2H]- 698.57047 263.7
[M]+ 677.59525 279.6
[M]- 677.59635 279.6
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