Cas-56-94-0 (C32H52N4O4)

Structural Information

Molecular Formula

SMILES

CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC=C1[N+](C)(C)C)C(=O)OC2=CC=CC=C2[N+](C)(C)C

InChI

InChI=1S/C32H52N4O4/c1-33(31(37)39-29-23-17-15-21-27(29)35(3,4)5)25-19-13-11-9-10-12-14-20-26-34(2)32(38)40-30-24-18-16-22-28(30)36(6,7)8/h15-18,21-24H,9-14,19-20,25-26H2,1-8H3/q+2

InChIKey

VXUVVFFRFRITPE-UHFFFAOYSA-N

Compound name

trimethyl-[2-[methyl-[10-[methyl-[2-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium

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]+	557.406136	241.7
[M+Na]+	579.388078	239.6
[M-H]-	555.391584	251.2
[M+NH4]+	574.432683	265.0
[M+K]+	595.362018	228.7
[M+H-H2O]+	539.396120	235.4
[M+HCOO]-	601.397061	273.0
[M+CH3COO]-	615.412711	259.6
[M+Na-2H]-	577.373526	245.7
[M]+	556.39831142	248.5
[M]-	556.39940858	248.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.406136

241.7

[M+Na]+

579.388078

239.6

[M-H]-

555.391584

251.2

[M+NH4]+

574.432683

265.0

[M+K]+

595.362018

228.7

[M+H-H2O]+

539.396120

235.4

[M+HCOO]-

601.397061

273.0

[M+CH3COO]-

615.412711

259.6

[M+Na-2H]-

577.373526

245.7

[M]+

556.39831142

248.5

[M]-

556.39940858

248.5

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

Cas-56-94-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe