PubChemLite - 1-dodecanoyl-2-tridecanoyl-sn-glycero-3-phosphocholine (C33H67NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C33H66NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-33(36)42-31(30-41-43(37,38)40-28-27-34(3,4)5)29-39-32(35)25-23-21-19-17-15-13-11-9-7-2/h31H,6-30H2,1-5H3/p+1/t31-/m1/s1

InChIKey

FCTBVSCBBWKZML-WJOKGBTCSA-O

Compound name

2-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-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]+	637.46773	259.4
[M+Na]+	659.44967	262.3
[M-H]-	635.45317	255.8
[M+NH4]+	654.49427	267.6
[M+K]+	675.42361	261.7
[M+H-H2O]+	619.45771	245.4
[M+HCOO]-	681.45865	267.4
[M+CH3COO]-	695.47430	264.7
[M+Na-2H]-	657.43512	241.4
[M]+	636.45990	257.6
[M]-	636.46100	257.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.46773

259.4

[M+Na]+

659.44967

262.3

[M-H]-

635.45317

255.8

[M+NH4]+

654.49427

267.6

[M+K]+

675.42361

261.7

[M+H-H2O]+

619.45771

245.4

[M+HCOO]-

681.45865

267.4

[M+CH3COO]-

695.47430

264.7

[M+Na-2H]-

657.43512

241.4

[M]+

636.45990

257.6

[M]-

636.46100

257.6

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-phosphocholine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe