PubChemLite - Pg(20:0/22:1(11z)) (C48H93O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC

InChI

InChI=1S/C48H93O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h21-22,45-46,49-50H,3-20,23-44H2,1-2H3,(H,53,54)/b22-21-/t45-,46+/m0/s1

InChIKey

DLQWHKKIBUCCLF-BSXVWLSVSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-docos-11-enoate

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]+	861.65791	307.3
[M+Na]+	883.63985	305.2
[M-H]-	859.64335	295.1
[M+NH4]+	878.68445	312.0
[M+K]+	899.61379	311.8
[M+H-H2O]+	843.64789	296.3
[M+HCOO]-	905.64883	300.7
[M+CH3COO]-	919.66448	302.3
[M+Na-2H]-	881.62530	281.6
[M]+	860.65008	307.1
[M]-	860.65118	307.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

861.65791

307.3

[M+Na]+

883.63985

305.2

[M-H]-

859.64335

295.1

[M+NH4]+

878.68445

312.0

[M+K]+

899.61379

311.8

[M+H-H2O]+

843.64789

296.3

[M+HCOO]-

905.64883

300.7

[M+CH3COO]-

919.66448

302.3

[M+Na-2H]-

881.62530

281.6

[M]+

860.65008

307.1

[M]-

860.65118

307.1

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

Pg(20:0/22:1(11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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