PubChemLite - Pe(p-18:1(11z)/22:2(13z,16z)) (C45H84NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,37,40,44H,3-10,12,15,18,20-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,16-14-,19-17-,40-37-/t44-/m1/s1

InChIKey

MYDAVUXDFNNDHX-XAGFNEJISA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propan-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]+	782.60578	287.6
[M+Na]+	804.58772	290.6
[M-H]-	780.59122	275.9
[M+NH4]+	799.63232	290.1
[M+K]+	820.56166	293.0
[M+H-H2O]+	764.59576	276.3
[M+HCOO]-	826.59670	289.7
[M+CH3COO]-	840.61235	295.7
[M+Na-2H]-	802.57317	265.0
[M]+	781.59795	283.1
[M]-	781.59905	283.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

782.60578

287.6

[M+Na]+

804.58772

290.6

[M-H]-

780.59122

275.9

[M+NH4]+

799.63232

290.1

[M+K]+

820.56166

293.0

[M+H-H2O]+

764.59576

276.3

[M+HCOO]-

826.59670

289.7

[M+CH3COO]-

840.61235

295.7

[M+Na-2H]-

802.57317

265.0

[M]+

781.59795

283.1

[M]-

781.59905

283.1

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

Pe(p-18:1(11z)/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe