CID 20836271

93762-18-6

Structural Information

Molecular Formula
C39H75N2O3
SMILES
CCCCCCCCCCCCCCOC(=O)C[N+](C)(C)CCCNC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C39H74N2O3/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-33-38(42)40-34-32-35-41(3,4)37-39(43)44-36-31-29-27-25-23-18-16-14-12-10-8-6-2/h13,15,19-20H,5-12,14,16-18,21-37H2,1-4H3/p+1/b15-13-,20-19-
InChIKey
VEKTUJSNOPDMLI-SESCJMQFSA-O
Compound name
dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]-(2-oxo-2-tetradecoxyethyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

619.57776 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.58504 279.2
[M+Na]+ 642.56698 287.0
[M-H]- 618.57048 270.6
[M+NH4]+ 637.61158 281.7
[M+K]+ 658.54092 286.3
[M+H-H2O]+ 602.57502 271.8
[M+HCOO]- 664.57596 286.9
[M+CH3COO]- 678.59161 270.9
[M+Na-2H]- 640.55243 262.1
[M]+ 619.57721 275.3
[M]- 619.57831 275.3
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.