PubChemLite - 1,2-ditridecanoyl-sn-glycero-3-phosphocholine (C34H69NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC

InChI

InChI=1S/C34H68NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-33(36)40-30-32(31-42-44(38,39)41-29-28-35(3,4)5)43-34(37)27-25-23-21-19-17-15-13-11-9-7-2/h32H,6-31H2,1-5H3/p+1/t32-/m1/s1

InChIKey

RLNYFMQMIIHWFV-JGCGQSQUSA-O

Compound name

2-[[(2R)-2,3-di(tridecanoyloxy)propoxy]-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]+	651.48338	262.9
[M+Na]+	673.46532	265.6
[M-H]-	649.46882	258.8
[M+NH4]+	668.50992	271.0
[M+K]+	689.43926	265.4
[M+H-H2O]+	633.47336	248.7
[M+HCOO]-	695.47430	270.4
[M+CH3COO]-	709.48995	267.5
[M+Na-2H]-	671.45077	244.4
[M]+	650.47555	261.0
[M]-	650.47665	261.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.48338

262.9

[M+Na]+

673.46532

265.6

[M-H]-

649.46882

258.8

[M+NH4]+

668.50992

271.0

[M+K]+

689.43926

265.4

[M+H-H2O]+

633.47336

248.7

[M+HCOO]-

695.47430

270.4

[M+CH3COO]-

709.48995

267.5

[M+Na-2H]-

671.45077

244.4

[M]+

650.47555

261.0

[M]-

650.47665

261.0

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

1,2-ditridecanoyl-sn-glycero-3-phosphocholine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe