PubChemLite - Pa(22:0/22:0) (C47H93O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C47H93O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45H,3-44H2,1-2H3,(H2,50,51,52)/t45-/m1/s1

InChIKey

ZILYMGNMBYRGDM-WBVITSLISA-N

Compound name

[(2R)-2-docosanoyloxy-3-phosphonooxypropyl] 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]+	817.66808	300.5
[M+Na]+	839.65002	299.6
[M-H]-	815.65352	285.6
[M+NH4]+	834.69462	304.2
[M+K]+	855.62396	306.0
[M+H-H2O]+	799.65806	290.0
[M+HCOO]-	861.65900	297.9
[M+CH3COO]-	875.67465	299.5
[M+Na-2H]-	837.63547	275.7
[M]+	816.66025	299.8
[M]-	816.66135	299.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

817.66808

300.5

[M+Na]+

839.65002

299.6

[M-H]-

815.65352

285.6

[M+NH4]+

834.69462

304.2

[M+K]+

855.62396

306.0

[M+H-H2O]+

799.65806

290.0

[M+HCOO]-

861.65900

297.9

[M+CH3COO]-

875.67465

299.5

[M+Na-2H]-

837.63547

275.7

[M]+

816.66025

299.8

[M]-

816.66135

299.8

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

Pa(22:0/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe