PubChemLite - Schembl31615953 (C46H94N2O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCC)O

InChI

InChI=1S/C46H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h37,39,44-45,49H,6-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/p+1/b39-37+/t44-,45+/m0/s1

InChIKey

NBEKBSIOEMQZTN-NMIJJABPSA-O

Compound name

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(tetracosanoylamino)heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

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]+	802.69222	300.5
[M+Na]+	824.67416	301.8
[M-H]-	800.67766	292.3
[M+NH4]+	819.71876	303.5
[M+K]+	840.64810	305.9
[M+H-H2O]+	784.68220	282.5
[M+HCOO]-	846.68314	299.9
[M+CH3COO]-	860.69879	299.1
[M+Na-2H]-	822.65961	276.7
[M]+	801.68439	294.6
[M]-	801.68549	294.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

802.69222

300.5

[M+Na]+

824.67416

301.8

[M-H]-

800.67766

292.3

[M+NH4]+

819.71876

303.5

[M+K]+

840.64810

305.9

[M+H-H2O]+

784.68220

282.5

[M+HCOO]-

846.68314

299.9

[M+CH3COO]-

860.69879

299.1

[M+Na-2H]-

822.65961

276.7

[M]+

801.68439

294.6

[M]-

801.68549

294.6

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

Schembl31615953

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe