CID 44150184

Ns00063352

Structural Information

Molecular Formula
C42H80NO4
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC[N+](CCOC(=O)CCCCCCC/C=C\CCCCCCCC)(C)C
InChI
InChI=1S/C42H80NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(44)46-39-37-43(3,4)38-40-47-42(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-40H2,1-4H3/q+1/b21-19-,22-20-
InChIKey
RSFPVELUIHEVTQ-WRBBJXAJSA-N
Compound name
dimethyl-bis[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

662.60876 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.616036 281.1
[M+Na]+ 685.597978 286.9
[M-H]- 661.601484 269.8
[M+NH4]+ 680.642583 285.3
[M+K]+ 701.571918 288.4
[M+H-H2O]+ 645.606020 274.7
[M+HCOO]- 707.606961 289.7
[M+CH3COO]- 721.622611 275.9
[M+Na-2H]- 683.583426 263.3
[M]+ 662.60821142 279.7
[M]- 662.60930858 279.7
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