CID 6437909

Docosenylsuccinic triethanolamide

Structural Information

Molecular Formula
C38H74N2O8
SMILES
CCCCCCCCCCCC/C=C/CCCCCCCCC(CC(=O)OCCN(CCO)CCO)C(=O)OCCN(CCO)CCO
InChI
InChI=1S/C38H74N2O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-36(38(46)48-34-28-40(25-31-43)26-32-44)35-37(45)47-33-27-39(23-29-41)24-30-42/h13-14,36,41-44H,2-12,15-35H2,1H3/b14-13+
InChIKey
DQIRUSMETRHFBE-BUHFOSPRSA-N
Compound name
bis[2-[bis(2-hydroxyethyl)amino]ethyl] 2-[(E)-docos-9-enyl]butanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

686.5445 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.55178 280.1
[M+Na]+ 709.53372 285.1
[M-H]- 685.53722 274.7
[M+NH4]+ 704.57832 283.4
[M+K]+ 725.50766 285.9
[M+H-H2O]+ 669.54176 278.2
[M+HCOO]- 731.54270 271.0
[M+CH3COO]- 745.55835 280.0
[M+Na-2H]- 707.51917 261.3
[M]+ 686.54395 274.4
[M]- 686.54505 274.4
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

No patent data available for this compound.