PubChemLite - 168677-75-6 (C30H60NO6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC[N+](CCCOCCO)(CCOCCO)CC(CO)O

InChI

InChI=1S/C30H60NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-31(28-30(35)29-34,21-25-37-27-23-33)20-18-24-36-26-22-32/h6-7,9-10,30,32-35H,2-5,8,11-29H2,1H3/q+1/b7-6-,10-9-

InChIKey

DZBHCQXZLQDKEU-HZJYTTRNSA-N

Compound name

2,3-dihydroxypropyl-[2-(2-hydroxyethoxy)ethyl]-[3-(2-hydroxyethoxy)propyl]-[(9Z,12Z)-octadeca-9,12-dienyl]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]+	531.44938	244.5
[M+Na]+	553.43132	245.7
[M-H]-	529.43482	234.1
[M+NH4]+	548.47592	239.0
[M+K]+	569.40526	242.6
[M+H-H2O]+	513.43936	234.3
[M+HCOO]-	575.44030	251.6
[M+CH3COO]-	589.45595	238.2
[M+Na-2H]-	551.41677	226.5
[M]+	530.44155	238.7
[M]-	530.44265	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.44938

244.5

[M+Na]+

553.43132

245.7

[M-H]-

529.43482

234.1

[M+NH4]+

548.47592

239.0

[M+K]+

569.40526

242.6

[M+H-H2O]+

513.43936

234.3

[M+HCOO]-

575.44030

251.6

[M+CH3COO]-

589.45595

238.2

[M+Na-2H]-

551.41677

226.5

[M]+

530.44155

238.7

[M]-

530.44265

238.7

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

168677-75-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe