PubChemLite - 1-dodecanoyl-2-tridecanoyl-sn-glycero-3-phosphoethanolamine (C30H60NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C30H60NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-30(33)39-28(27-38-40(34,35)37-25-24-31)26-36-29(32)22-20-18-16-14-12-10-8-6-4-2/h28H,3-27,31H2,1-2H3,(H,34,35)/t28-/m1/s1

InChIKey

PGDKJXWZRREZOX-MUUNZHRXSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tridecanoate

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]+	594.41292	247.5
[M+Na]+	616.39486	251.4
[M-H]-	592.39836	241.3
[M+NH4]+	611.43946	251.7
[M+K]+	632.36880	249.3
[M+H-H2O]+	576.40290	238.4
[M+HCOO]-	638.40384	250.4
[M+CH3COO]-	652.41949	261.1
[M+Na-2H]-	614.38031	229.7
[M]+	593.40509	243.5
[M]-	593.40619	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.41292

247.5

[M+Na]+

616.39486

251.4

[M-H]-

592.39836

241.3

[M+NH4]+

611.43946

251.7

[M+K]+

632.36880

249.3

[M+H-H2O]+

576.40290

238.4

[M+HCOO]-

638.40384

250.4

[M+CH3COO]-

652.41949

261.1

[M+Na-2H]-

614.38031

229.7

[M]+

593.40509

243.5

[M]-

593.40619

243.5

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

1-dodecanoyl-2-tridecanoyl-sn-glycero-3-phosphoethanolamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe