CID 6455687

N-ethyl-n-carbamoyl-n,n-di(stearamidoethyl)ammonium diethyl acid phosphate

Structural Information

Molecular Formula
C43H87N4O3
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCC[N+](CC)(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)N
InChI
InChI=1S/C43H86N4O3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(48)45-37-39-47(6-3,43(44)50)40-38-46-42(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h4-40H2,1-3H3,(H3-,44,45,46,48,49,50)/p+1
InChIKey
WXEPRFGBNLDJNU-UHFFFAOYSA-O
Compound name
carbamoyl-ethyl-bis[2-(octadecanoylamino)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

707.6778 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.68508 303.1
[M+Na]+ 730.66702 311.7
[M-H]- 706.67052 297.6
[M+NH4]+ 725.71162 303.7
[M+K]+ 746.64096 311.3
[M+H-H2O]+ 690.67506 293.2
[M+HCOO]- 752.67600 301.1
[M+CH3COO]- 766.69165 292.8
[M+Na-2H]- 728.65247 283.2
[M]+ 707.67725 293.3
[M]- 707.67835 293.3
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.