PubChemLite - Pg(a-13:0/i-20:0) (C39H77O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H77O10P/c1-5-35(4)27-23-19-16-17-20-24-28-38(42)46-32-37(33-48-50(44,45)47-31-36(41)30-40)49-39(43)29-25-21-15-13-11-9-7-6-8-10-12-14-18-22-26-34(2)3/h34-37,40-41H,5-33H2,1-4H3,(H,44,45)/t35?,36-,37+/m0/s1

InChIKey

FYFHLCYAFXDULF-AYZHLZKXSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 18-methylnonadecanoate

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]+	737.53273	280.0
[M+Na]+	759.51467	279.8
[M-H]-	735.51817	273.4
[M+NH4]+	754.55927	287.6
[M+K]+	775.48861	284.3
[M+H-H2O]+	719.52271	270.9
[M+HCOO]-	781.52365	271.2
[M+CH3COO]-	795.53930	281.7
[M+Na-2H]-	757.50012	258.6
[M]+	736.52490	279.6
[M]-	736.52600	279.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

737.53273

280.0

[M+Na]+

759.51467

279.8

[M-H]-

735.51817

273.4

[M+NH4]+

754.55927

287.6

[M+K]+

775.48861

284.3

[M+H-H2O]+

719.52271

270.9

[M+HCOO]-

781.52365

271.2

[M+CH3COO]-

795.53930

281.7

[M+Na-2H]-

757.50012

258.6

[M]+

736.52490

279.6

[M]-

736.52600

279.6

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-20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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