PubChemLite - Pg(19:1(9z)/21:0) (C46H89O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OC[C@H](CO)O

InChI

InChI=1S/C46H89O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h20,23,43-44,47-48H,3-19,21-22,24-42H2,1-2H3,(H,51,52)/b23-20-/t43-,44+/m0/s1

InChIKey

VULMKIJGYBLJCL-MSILKGAPSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-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]+	833.62658	301.1
[M+Na]+	855.60852	299.3
[M-H]-	831.61202	289.6
[M+NH4]+	850.65312	305.8
[M+K]+	871.58246	305.1
[M+H-H2O]+	815.61656	290.3
[M+HCOO]-	877.61750	295.3
[M+CH3COO]-	891.63315	297.3
[M+Na-2H]-	853.59397	276.1
[M]+	832.61875	300.6
[M]-	832.61985	300.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

833.62658

301.1

[M+Na]+

855.60852

299.3

[M-H]-

831.61202

289.6

[M+NH4]+

850.65312

305.8

[M+K]+

871.58246

305.1

[M+H-H2O]+

815.61656

290.3

[M+HCOO]-

877.61750

295.3

[M+CH3COO]-

891.63315

297.3

[M+Na-2H]-

853.59397

276.1

[M]+

832.61875

300.6

[M]-

832.61985

300.6

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

Pg(19:1(9z)/21:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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