PubChemLite - Pg(a-13:0/i-18:0) (C37H73O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H73O10P/c1-5-33(4)25-21-17-14-15-18-22-26-36(40)44-30-35(31-46-48(42,43)45-29-34(39)28-38)47-37(41)27-23-19-13-11-9-7-6-8-10-12-16-20-24-32(2)3/h32-35,38-39H,5-31H2,1-4H3,(H,42,43)/t33?,34-,35+/m0/s1

InChIKey

QNYLONMIIOJTHG-ZYVKZGOESA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 16-methylheptadecanoate

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]+	709.50142	273.4
[M+Na]+	731.48336	273.6
[M-H]-	707.48686	267.5
[M+NH4]+	726.52796	281.1
[M+K]+	747.45730	277.2
[M+H-H2O]+	691.49140	264.6
[M+HCOO]-	753.49234	265.5
[M+CH3COO]-	767.50799	276.5
[M+Na-2H]-	729.46881	252.8
[M]+	708.49359	272.7
[M]-	708.49469	272.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

709.50142

273.4

[M+Na]+

731.48336

273.6

[M-H]-

707.48686

267.5

[M+NH4]+

726.52796

281.1

[M+K]+

747.45730

277.2

[M+H-H2O]+

691.49140

264.6

[M+HCOO]-

753.49234

265.5

[M+CH3COO]-

767.50799

276.5

[M+Na-2H]-

729.46881

252.8

[M]+

708.49359

272.7

[M]-

708.49469

272.7

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

Pg(a-13:0/i-18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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