PubChemLite - 1-butyryl-2-octadecanoyl-sn-glycero-3-phosphocholine (C30H61NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

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

InChIKey

DQPAVTRNLJKBCW-MUUNZHRXSA-O

Compound name

2-[[(2R)-3-butanoyloxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

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]+	595.42073	249.0
[M+Na]+	617.40267	252.5
[M-H]-	593.40617	246.5
[M+NH4]+	612.44727	257.2
[M+K]+	633.37661	250.6
[M+H-H2O]+	577.41071	235.4
[M+HCOO]-	639.41165	258.2
[M+CH3COO]-	653.42730	256.4
[M+Na-2H]-	615.38812	232.3
[M]+	594.41290	247.1
[M]-	594.41400	247.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.42073

249.0

[M+Na]+

617.40267

252.5

[M-H]-

593.40617

246.5

[M+NH4]+

612.44727

257.2

[M+K]+

633.37661

250.6

[M+H-H2O]+

577.41071

235.4

[M+HCOO]-

639.41165

258.2

[M+CH3COO]-

653.42730

256.4

[M+Na-2H]-

615.38812

232.3

[M]+

594.41290

247.1

[M]-

594.41400

247.1

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

1-butyryl-2-octadecanoyl-sn-glycero-3-phosphocholine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe