PubChemLite - Pg(o-20:0/21:0) (C47H95O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C47H95O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47(50)56-46(44-55-57(51,52)54-42-45(49)41-48)43-53-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46,48-49H,3-44H2,1-2H3,(H,51,52)/t45-,46+/m0/s1

InChIKey

BOKHANCQPZPTIX-CRCOQUFZSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] henicosanoate

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]+	835.67868	305.0
[M+Na]+	857.66062	301.8
[M-H]-	833.66412	289.3
[M+NH4]+	852.70522	306.7
[M+K]+	873.63456	308.6
[M+H-H2O]+	817.66866	293.2
[M+HCOO]-	879.66960	299.6
[M+CH3COO]-	893.68525	299.9
[M+Na-2H]-	855.64607	278.4
[M]+	834.67085	303.9
[M]-	834.67195	303.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

835.67868

305.0

[M+Na]+

857.66062

301.8

[M-H]-

833.66412

289.3

[M+NH4]+

852.70522

306.7

[M+K]+

873.63456

308.6

[M+H-H2O]+

817.66866

293.2

[M+HCOO]-

879.66960

299.6

[M+CH3COO]-

893.68525

299.9

[M+Na-2H]-

855.64607

278.4

[M]+

834.67085

303.9

[M]-

834.67195

303.9

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

Pg(o-20:0/21:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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