PubChemLite - Pc(19:3(10z,13z,16z)/0:0) (C27H51NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h6-7,9-10,12-13,26,29H,5,8,11,14-25H2,1-4H3/p+1/b7-6-,10-9-,13-12-/t26-/m1/s1

InChIKey

YWILQZMMAROEQS-MQIAJVHNSA-O

Compound name

2-[hydroxy-[(2R)-2-hydroxy-3-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxypropoxy]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]+	533.34761	230.1
[M+Na]+	555.32955	234.4
[M-H]-	531.33305	227.8
[M+NH4]+	550.37415	234.5
[M+K]+	571.30349	229.9
[M+H-H2O]+	515.33759	215.0
[M+HCOO]-	577.33853	243.0
[M+CH3COO]-	591.35418	240.0
[M+Na-2H]-	553.31500	214.9
[M]+	532.33978	226.0
[M]-	532.34088	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.34761

230.1

[M+Na]+

555.32955

234.4

[M-H]-

531.33305

227.8

[M+NH4]+

550.37415

234.5

[M+K]+

571.30349

229.9

[M+H-H2O]+

515.33759

215.0

[M+HCOO]-

577.33853

243.0

[M+CH3COO]-

591.35418

240.0

[M+Na-2H]-

553.31500

214.9

[M]+

532.33978

226.0

[M]-

532.34088

226.0

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

Pc(19:3(10z,13z,16z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe