97337-80-9 (C40H72N3O)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC1=NCC[N+]1(CCCNC(=O)CCCCCCCCCCCCC)CC2=CC=CC=C2

InChI

InChI=1S/C40H71N3O/c1-3-5-7-9-11-13-15-17-19-21-26-31-39-41-34-36-43(39,37-38-29-24-23-25-30-38)35-28-33-42-40(44)32-27-22-20-18-16-14-12-10-8-6-4-2/h23-25,29-30H,3-22,26-28,31-37H2,1-2H3/p+1

InChIKey

KEOKCGSRBXAVRC-UHFFFAOYSA-O

Compound name

N-[3-(1-benzyl-2-tridecyl-4,5-dihydroimidazol-1-ium-1-yl)propyl]tetradecanamide

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]+	611.574846	267.6
[M+Na]+	633.556788	262.0
[M-H]-	609.560294	266.2
[M+NH4]+	628.601393	270.0
[M+K]+	649.530728	247.4
[M+H-H2O]+	593.564830	256.9
[M+HCOO]-	655.565771	279.5
[M+CH3COO]-	669.581421	263.3
[M+Na-2H]-	631.542236	261.1
[M]+	610.56702142	274.0
[M]-	610.56811858	274.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.574846

267.6

[M+Na]+

633.556788

262.0

[M-H]-

609.560294

266.2

[M+NH4]+

628.601393

270.0

[M+K]+

649.530728

247.4

[M+H-H2O]+

593.564830

256.9

[M+HCOO]-

655.565771

279.5

[M+CH3COO]-

669.581421

263.3

[M+Na-2H]-

631.542236

261.1

[M]+

610.56702142

274.0

[M]-

610.56811858

274.0

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

97337-80-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe