PubChemLite - Pe(p-18:1(9z)/22:1(13z)) (C45H86NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C45H86NO7P/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/h17-20,37,40,44H,3-16,21-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,20-18-,40-37-/t44-/m1/s1

InChIKey

GHZVEINRKWBYNY-XZSHZUORSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] (Z)-docos-13-enoate

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]+	784.62148	289.8
[M+Na]+	806.60342	293.4
[M+NH4]+	801.64802	293.2
[M+K]+	822.57736	294.2
[M-H]-	782.60692	277.4
[M+Na-2H]-	804.58887	287.8
[M]+	783.61365	287.8
[M]-	783.61475	287.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

784.62148

289.8

[M+Na]+

806.60342

293.4

[M+NH4]+

801.64802

293.2

[M+K]+

822.57736

294.2

[M-H]-

782.60692

277.4

[M+Na-2H]-

804.58887

287.8

[M]+

783.61365

287.8

[M]-

783.61475

287.8

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(9z)/22:1(13z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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