PubChemLite - Pg(o-20:0/22:0) (C48H97O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C48H97O9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-48(51)57-47(45-56-58(52,53)55-43-46(50)42-49)44-54-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h46-47,49-50H,3-45H2,1-2H3,(H,52,53)/t46-,47+/m0/s1

InChIKey

HEKYKUXTGUKOIP-KBRGEABDSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-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]+	849.69428	308.1
[M+Na]+	871.67622	304.7
[M-H]-	847.67972	292.0
[M+NH4]+	866.72082	309.8
[M+K]+	887.65016	311.9
[M+H-H2O]+	831.68426	296.2
[M+HCOO]-	893.68520	302.4
[M+CH3COO]-	907.70085	302.4
[M+Na-2H]-	869.66167	281.1
[M]+	848.68645	307.1
[M]-	848.68755	307.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

849.69428

308.1

[M+Na]+

871.67622

304.7

[M-H]-

847.67972

292.0

[M+NH4]+

866.72082

309.8

[M+K]+

887.65016

311.9

[M+H-H2O]+

831.68426

296.2

[M+HCOO]-

893.68520

302.4

[M+CH3COO]-

907.70085

302.4

[M+Na-2H]-

869.66167

281.1

[M]+

848.68645

307.1

[M]-

848.68755

307.1

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

Pg(o-20:0/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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