100488-87-7 (C34H60N3O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CC1=CC=CC=[N+]1CC)C(=O)C)OC

InChI

InChI=1S/C34H59N3O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-35-33(39)42-28-32(41-4)29-43-34(40)37(30(3)38)27-31-24-21-23-26-36(31)6-2/h21,23-24,26,32H,5-20,22,25,27-29H2,1-4H3/p+1

InChIKey

LSUANMYXNFBGDT-UHFFFAOYSA-O

Compound name

[2-methoxy-3-(octadecylcarbamoyloxy)propyl] N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate

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]+	607.455476	256.3
[M+Na]+	629.437418	268.6
[M-H]-	605.440924	255.7
[M+NH4]+	624.482023	266.1
[M+K]+	645.411358	261.2
[M+H-H2O]+	589.445460	256.0
[M+HCOO]-	651.446401	263.8
[M+CH3COO]-	665.462051	263.1
[M+Na-2H]-	627.422866	244.1
[M]+	606.44765142	252.7
[M]-	606.44874858	252.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.455476

256.3

[M+Na]+

629.437418

268.6

[M-H]-

605.440924

255.7

[M+NH4]+

624.482023

266.1

[M+K]+

645.411358

261.2

[M+H-H2O]+

589.445460

256.0

[M+HCOO]-

651.446401

263.8

[M+CH3COO]-

665.462051

263.1

[M+Na-2H]-

627.422866

244.1

[M]+

606.44765142

252.7

[M]-

606.44874858

252.7

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

100488-87-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe