Sm(d16:1/24:1) (C45H90N2O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O

InChI

InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-17-15-13-11-9-7-2/h19-20,36,38,43-44,48H,6-18,21-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/p+1/b20-19-,38-36+/t43-,44+/m0/s1

InChIKey

FOULCGVQZYQEQM-DNXGLLHMSA-O

Compound name

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]hexadec-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]+	786.660876	294.9
[M+Na]+	808.642818	297.0
[M-H]-	784.646324	287.9
[M+NH4]+	803.687423	298.3
[M+K]+	824.616758	300.2
[M+H-H2O]+	768.650860	277.1
[M+HCOO]-	830.651801	295.5
[M+CH3COO]-	844.667451	295.1
[M+Na-2H]-	806.628266	272.1
[M]+	785.65305142	288.7
[M]-	785.65414858	288.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

786.660876

294.9

[M+Na]+

808.642818

297.0

[M-H]-

784.646324

287.9

[M+NH4]+

803.687423

298.3

[M+K]+

824.616758

300.2

[M+H-H2O]+

768.650860

277.1

[M+HCOO]-

830.651801

295.5

[M+CH3COO]-

844.667451

295.1

[M+Na-2H]-

806.628266

272.1

[M]+

785.65305142

288.7

[M]-

785.65414858

288.7

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

Sm(d16:1/24:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe