64346-67-4 (C49H100N3O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)N(CC[N+](C)(CCN(CCO)CCOC(=O)CCCCCCCCCCCCCCCCC)CCO)CCO

InChI

InChI=1S/C49H100N3O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-48(56)51(39-45-54)37-42-52(3,43-46-55)41-36-50(38-44-53)40-47-58-49(57)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h53-55H,4-47H2,1-3H3/q+1

InChIKey

SIPYSDRRLFBCOC-UHFFFAOYSA-N

Compound name

2-hydroxyethyl-[2-[2-hydroxyethyl(octadecanoyl)amino]ethyl]-[2-[2-hydroxyethyl(2-octadecanoyloxyethyl)amino]ethyl]-methylazanium

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	827.768476	320.6
[M+Na]+	849.750418	324.8
[M-H]-	825.753924	313.4
[M+NH4]+	844.795023	324.5
[M+K]+	865.724358	329.0
[M+H-H2O]+	809.758460	311.7
[M+HCOO]-	871.759401	314.2
[M+CH3COO]-	885.775051	308.1
[M+Na-2H]-	847.735866	297.9
[M]+	826.76065142	314.6
[M]-	826.76174858	314.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

827.768476

320.6

[M+Na]+

849.750418

324.8

[M-H]-

825.753924

313.4

[M+NH4]+

844.795023

324.5

[M+K]+

865.724358

329.0

[M+H-H2O]+

809.758460

311.7

[M+HCOO]-

871.759401

314.2

[M+CH3COO]-

885.775051

308.1

[M+Na-2H]-

847.735866

297.9

[M]+

826.76065142

314.6

[M]-

826.76174858

314.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

64346-67-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe