PubChemLite - Pa(20:1(11z)/22:2(13z,16z)) (C45H83O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C45H83O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,43H,3-10,12,14-16,21-42H2,1-2H3,(H2,48,49,50)/b13-11-,19-17-,20-18-/t43-/m1/s1

InChIKey

WYJZESSPYICDLV-JLPGKHPDSA-N

Compound name

[(2R)-1-[(Z)-icos-11-enoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

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]+	783.58988	287.8
[M+Na]+	805.57182	289.0
[M-H]-	781.57532	276.1
[M+NH4]+	800.61642	292.4
[M+K]+	821.54576	293.1
[M+H-H2O]+	765.57986	277.6
[M+HCOO]-	827.58080	288.5
[M+CH3COO]-	841.59645	290.9
[M+Na-2H]-	803.55727	265.3
[M]+	782.58205	286.2
[M]-	782.58315	286.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

783.58988

287.8

[M+Na]+

805.57182

289.0

[M-H]-

781.57532

276.1

[M+NH4]+

800.61642

292.4

[M+K]+

821.54576

293.1

[M+H-H2O]+

765.57986

277.6

[M+HCOO]-

827.58080

288.5

[M+CH3COO]-

841.59645

290.9

[M+Na-2H]-

803.55727

265.3

[M]+

782.58205

286.2

[M]-

782.58315

286.2

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

Pa(20:1(11z)/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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