PubChemLite - Pg-ps (C27H50NO12P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCC(=O)O

InChI

InChI=1S/C27H50NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(31)37-19-22(40-26(32)18-15-16-24(29)30)20-38-41(35,36)39-21-23(28)27(33)34/h22-23H,2-21,28H2,1H3,(H,29,30)(H,33,34)(H,35,36)/t22-,23+/m1/s1

InChIKey

GLCJANLAKISVBJ-PKTZIBPZSA-N

Compound name

5-[(2R)-1-[[(2S)-2-amino-2-carboxyethoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-5-oxopentanoic 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]+	612.31435	243.4
[M+Na]+	634.29629	246.1
[M-H]-	610.29979	245.3
[M+NH4]+	629.34089	251.1
[M+K]+	650.27023	243.4
[M+H-H2O]+	594.30433	234.3
[M+HCOO]-	656.30527	237.9
[M+CH3COO]-	670.32092	257.3
[M+Na-2H]-	632.28174	226.5
[M]+	611.30652	239.7
[M]-	611.30762	239.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.31435

243.4

[M+Na]+

634.29629

246.1

[M-H]-

610.29979

245.3

[M+NH4]+

629.34089

251.1

[M+K]+

650.27023

243.4

[M+H-H2O]+

594.30433

234.3

[M+HCOO]-

656.30527

237.9

[M+CH3COO]-

670.32092

257.3

[M+Na-2H]-

632.28174

226.5

[M]+

611.30652

239.7

[M]-

611.30762

239.7

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

Pg-ps

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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