PubChemLite - Pg(o-16:0/14:0) (C36H73O9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C36H73O9P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-42-32-35(33-44-46(40,41)43-31-34(38)30-37)45-36(39)28-26-24-22-20-18-14-12-10-8-6-4-2/h34-35,37-38H,3-33H2,1-2H3,(H,40,41)/t34-,35+/m0/s1

InChIKey

WUSAXHSSNVVKMT-OIDHKYIRSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] tetradecanoate

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]+	681.50648	269.4
[M+Na]+	703.48842	268.1
[M-H]-	679.49192	258.0
[M+NH4]+	698.53302	271.3
[M+K]+	719.46236	270.3
[M+H-H2O]+	663.49646	258.8
[M+HCOO]-	725.49740	268.3
[M+CH3COO]-	739.51305	271.3
[M+Na-2H]-	701.47387	247.1
[M]+	680.49865	267.1
[M]-	680.49975	267.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.50648

269.4

[M+Na]+

703.48842

268.1

[M-H]-

679.49192

258.0

[M+NH4]+

698.53302

271.3

[M+K]+

719.46236

270.3

[M+H-H2O]+

663.49646

258.8

[M+HCOO]-

725.49740

268.3

[M+CH3COO]-

739.51305

271.3

[M+Na-2H]-

701.47387

247.1

[M]+

680.49865

267.1

[M]-

680.49975

267.1

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

Pg(o-16:0/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe