PubChemLite - 138879-94-4 (C22H54N4O6)

Structural Information

Molecular Formula

SMILES

C[N+](CC[N+](C)(CC[N+](C)(CCO)CCO)CCO)(CC[N+](C)(CCO)CCO)CCO

InChI

InChI=1S/C22H54N4O6/c1-23(11-17-27,7-9-25(3,13-19-29)14-20-30)5-6-24(2,12-18-28)8-10-26(4,15-21-31)16-22-32/h27-32H,5-22H2,1-4H3/q+4

InChIKey

CIBNYENAFRQGBD-UHFFFAOYSA-N

Compound name

2-[bis(2-hydroxyethyl)-methylazaniumyl]ethyl-[2-[2-[bis(2-hydroxyethyl)-methylazaniumyl]ethyl-(2-hydroxyethyl)-methylazaniumyl]ethyl]-(2-hydroxyethyl)-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]+	471.41161	268.6
[M+Na]+	493.39355	268.5
[M-H]-	469.39705	272.1
[M+NH4]+	488.43815	263.0
[M+K]+	509.36749	259.5
[M+H-H2O]+	453.40159	240.3
[M+HCOO]-	515.40253	285.3
[M+CH3COO]-	529.41818	217.2
[M+Na-2H]-	491.37900	251.2
[M]+	470.40378	258.1
[M]-	470.40488	258.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.41161

268.6

[M+Na]+

493.39355

268.5

[M-H]-

469.39705

272.1

[M+NH4]+

488.43815

263.0

[M+K]+

509.36749

259.5

[M+H-H2O]+

453.40159

240.3

[M+HCOO]-

515.40253

285.3

[M+CH3COO]-

529.41818

217.2

[M+Na-2H]-

491.37900

251.2

[M]+

470.40378

258.1

[M]-

470.40488

258.1

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

138879-94-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe