PubChemLite - 1-arachidonoyl-sn-glycero-3-phosphocholine (C28H51NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,15-16,18-19,27,30H,5-8,11,14,17,20-26H2,1-4H3/p+1/b10-9-,13-12-,16-15-,19-18-/t27-/m1/s1

InChIKey

LAXQYRRMGGEGOH-JXRLJXCWSA-O

Compound name

2-[hydroxy-[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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]+	545.34761	231.5
[M+Na]+	567.32955	236.2
[M-H]-	543.33305	229.6
[M+NH4]+	562.37415	236.2
[M+K]+	583.30349	231.7
[M+H-H2O]+	527.33759	216.4
[M+HCOO]-	589.33853	244.8
[M+CH3COO]-	603.35418	241.2
[M+Na-2H]-	565.31500	216.3
[M]+	544.33978	227.2
[M]-	544.34088	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.34761

231.5

[M+Na]+

567.32955

236.2

[M-H]-

543.33305

229.6

[M+NH4]+

562.37415

236.2

[M+K]+

583.30349

231.7

[M+H-H2O]+

527.33759

216.4

[M+HCOO]-

589.33853

244.8

[M+CH3COO]-

603.35418

241.2

[M+Na-2H]-

565.31500

216.3

[M]+

544.33978

227.2

[M]-

544.34088

227.2

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

1-arachidonoyl-sn-glycero-3-phosphocholine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe