CID 103122

Einecs 265-358-4

Structural Information

Molecular Formula
C44H87N2O4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCN1CC[N+](CC1)(C)CCOC(=O)CCCCCCCCCCCCCCCC
InChI
InChI=1S/C44H87N2O4/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-43(47)49-41-37-45-35-38-46(3,39-36-45)40-42-50-44(48)34-32-30-28-26-23-21-19-17-15-13-11-9-7-5-2/h4-42H2,1-3H3/q+1
InChIKey
LZHBGYRLSMQJRL-UHFFFAOYSA-N
Compound name
2-[4-(2-heptadecanoyloxyethyl)-4-methylpiperazin-4-ium-1-yl]ethyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

707.66656 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.67384 283.3
[M+Na]+ 730.65578 289.8
[M-H]- 706.65928 267.8
[M+NH4]+ 725.70038 286.3
[M+K]+ 746.62972 288.9
[M+H-H2O]+ 690.66382 280.7
[M+HCOO]- 752.66476 295.2
[M+CH3COO]- 766.68041 278.5
[M+Na-2H]- 728.64123 265.0
[M]+ 707.66601 282.6
[M]- 707.66711 282.6
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

No patent data available for this compound.