PubChemLite - Ps-pg (C26H49O12P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC(=O)O

InChI

InChI=1S/C26H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(31)35-20-23(38-26(32)17-16-24(29)30)21-37-39(33,34)36-19-22(28)18-27/h22-23,27-28H,2-21H2,1H3,(H,29,30)(H,33,34)/t22-,23+/m0/s1

InChIKey

FQNQGYMALZXNFZ-XZOQPEGZSA-N

Compound name

4-[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-4-oxobutanoic acid

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]+	585.30342	241.7
[M+Na]+	607.28536	241.6
[M-H]-	583.28886	239.8
[M+NH4]+	602.32996	247.3
[M+K]+	623.25930	239.7
[M+H-H2O]+	567.29340	232.4
[M+HCOO]-	629.29434	239.4
[M+CH3COO]-	643.30999	247.3
[M+Na-2H]-	605.27081	223.7
[M]+	584.29559	239.6
[M]-	584.29669	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.30342

241.7

[M+Na]+

607.28536

241.6

[M-H]-

583.28886

239.8

[M+NH4]+

602.32996

247.3

[M+K]+

623.25930

239.7

[M+H-H2O]+

567.29340

232.4

[M+HCOO]-

629.29434

239.4

[M+CH3COO]-

643.30999

247.3

[M+Na-2H]-

605.27081

223.7

[M]+

584.29559

239.6

[M]-

584.29669

239.6

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

Ps-pg

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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