PubChemLite - Pc(p-19:1(12z)/0:0) (C27H55NO6P)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O

InChI

InChI=1S/C27H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(29)26-34-35(30,31)33-24-22-28(2,3)4/h10-11,21,23,27,29H,5-9,12-20,22,24-26H2,1-4H3/p+1/b11-10-,23-21-/t27-/m1/s1

InChIKey

ITLVMQFDCUMMDK-KAAGFHBGSA-O

Compound name

2-[hydroxy-[(2R)-2-hydroxy-3-[(1Z,12Z)-nonadeca-1,12-dienoxy]propoxy]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]+	521.38398	233.4
[M+Na]+	543.36592	236.5
[M-H]-	519.36942	227.2
[M+NH4]+	538.41052	234.8
[M+K]+	559.33986	232.5
[M+H-H2O]+	503.37396	217.4
[M+HCOO]-	565.37490	247.1
[M+CH3COO]-	579.39055	240.8
[M+Na-2H]-	541.35137	216.7
[M]+	520.37615	229.2
[M]-	520.37725	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.38398

233.4

[M+Na]+

543.36592

236.5

[M-H]-

519.36942

227.2

[M+NH4]+

538.41052

234.8

[M+K]+

559.33986

232.5

[M+H-H2O]+

503.37396

217.4

[M+HCOO]-

565.37490

247.1

[M+CH3COO]-

579.39055

240.8

[M+Na-2H]-

541.35137

216.7

[M]+

520.37615

229.2

[M]-

520.37725

229.2

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

Pc(p-19:1(12z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe