PubChemLite - 1-octadecanoyl-2-dodecanoyl-sn-glycero-3-phosphocholine (C38H77NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC

InChI

InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-23-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-22-15-13-11-9-7-2/h36H,6-35H2,1-5H3/p+1/t36-/m1/s1

InChIKey

BRNGDJBMPAYDPP-PSXMRANNSA-O

Compound name

2-[[(2R)-2-dodecanoyloxy-3-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]+	707.54598	276.3
[M+Na]+	729.52792	278.3
[M-H]-	705.53142	270.8
[M+NH4]+	724.57252	284.4
[M+K]+	745.50186	279.8
[M+H-H2O]+	689.53596	261.8
[M+HCOO]-	751.53690	282.3
[M+CH3COO]-	765.55255	278.3
[M+Na-2H]-	727.51337	256.2
[M]+	706.53815	274.6
[M]-	706.53925	274.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

707.54598

276.3

[M+Na]+

729.52792

278.3

[M-H]-

705.53142

270.8

[M+NH4]+

724.57252

284.4

[M+K]+

745.50186

279.8

[M+H-H2O]+

689.53596

261.8

[M+HCOO]-

751.53690

282.3

[M+CH3COO]-

765.55255

278.3

[M+Na-2H]-

727.51337

256.2

[M]+

706.53815

274.6

[M]-

706.53925

274.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe