PubChemLite - Pe(p-18:1(9z)/22:0) (C45H88NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C45H88NO7P/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/h18,20,37,40,44H,3-17,19,21-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b20-18-,40-37-/t44-/m1/s1

InChIKey

GKCIYEJHTDLHLE-DUUARSBJSA-N

Compound name

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

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]+	786.63708	291.9
[M+Na]+	808.61902	293.7
[M-H]-	784.62252	278.5
[M+NH4]+	803.66362	293.8
[M+K]+	824.59296	297.0
[M+H-H2O]+	768.62706	280.5
[M+HCOO]-	830.62800	292.3
[M+CH3COO]-	844.64365	298.1
[M+Na-2H]-	806.60447	268.3
[M]+	785.62925	287.8
[M]-	785.63035	287.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

786.63708

291.9

[M+Na]+

808.61902

293.7

[M-H]-

784.62252

278.5

[M+NH4]+

803.66362

293.8

[M+K]+

824.59296

297.0

[M+H-H2O]+

768.62706

280.5

[M+HCOO]-

830.62800

292.3

[M+CH3COO]-

844.64365

298.1

[M+Na-2H]-

806.60447

268.3

[M]+

785.62925

287.8

[M]-

785.63035

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)/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe