PubChemLite - Pa-pg (C31H59O12P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H59O12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-30(36)40-25-28(26-42-44(38,39)41-24-27(33)23-32)43-31(37)22-19-16-13-14-17-20-29(34)35/h27-28,32-33H,2-26H2,1H3,(H,34,35)(H,38,39)/t27-,28+/m0/s1

InChIKey

GSUXAZSASWSNSU-WUFINQPMSA-N

Compound name

9-[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-9-oxononanoic 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]+	655.38168	259.0
[M+Na]+	677.36362	258.1
[M-H]-	653.36712	255.3
[M+NH4]+	672.40822	264.5
[M+K]+	693.33756	258.2
[M+H-H2O]+	637.37166	249.2
[M+HCOO]-	699.37260	254.6
[M+CH3COO]-	713.38825	260.8
[M+Na-2H]-	675.34907	238.8
[M]+	654.37385	257.4
[M]-	654.37495	257.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.38168

259.0

[M+Na]+

677.36362

258.1

[M-H]-

653.36712

255.3

[M+NH4]+

672.40822

264.5

[M+K]+

693.33756

258.2

[M+H-H2O]+

637.37166

249.2

[M+HCOO]-

699.37260

254.6

[M+CH3COO]-

713.38825

260.8

[M+Na-2H]-

675.34907

238.8

[M]+

654.37385

257.4

[M]-

654.37495

257.4

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

Pa-pg

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe