PubChemLite - Pe(21:0/22:0) (C48H96NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C48H96NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49)44-54-47(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h46H,3-45,49H2,1-2H3,(H,52,53)/t46-/m1/s1

InChIKey

WOKLFKAJKJINLT-YACUFSJGSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-henicosanoyloxypropan-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]+	846.69468	306.2
[M+Na]+	868.67662	306.9
[M-H]-	844.68012	293.0
[M+NH4]+	863.72122	310.2
[M+K]+	884.65056	312.3
[M+H-H2O]+	828.68466	295.2
[M+HCOO]-	890.68560	302.1
[M+CH3COO]-	904.70125	308.9
[M+Na-2H]-	866.66207	281.2
[M]+	845.68685	303.6
[M]-	845.68795	303.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

846.69468

306.2

[M+Na]+

868.67662

306.9

[M-H]-

844.68012

293.0

[M+NH4]+

863.72122

310.2

[M+K]+

884.65056

312.3

[M+H-H2O]+

828.68466

295.2

[M+HCOO]-

890.68560

302.1

[M+CH3COO]-

904.70125

308.9

[M+Na-2H]-

866.66207

281.2

[M]+

845.68685

303.6

[M]-

845.68795

303.6

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

Pe(21:0/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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