PubChemLite - Pe(16:0/14:0) (C35H70NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C35H70NO8P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-34(37)41-31-33(32-43-45(39,40)42-30-29-36)44-35(38)28-26-24-22-20-17-14-12-10-8-6-4-2/h33H,3-32,36H2,1-2H3,(H,39,40)/t33-/m1/s1

InChIKey

MMLCPRRXWWDUCM-MGBGTMOVSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadecanoate

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]+	664.49118	264.5
[M+Na]+	686.47312	267.5
[M-H]-	662.47662	256.3
[M+NH4]+	681.51772	268.6
[M+K]+	702.44706	267.5
[M+H-H2O]+	646.48116	254.8
[M+HCOO]-	708.48210	265.5
[M+CH3COO]-	722.49775	274.8
[M+Na-2H]-	684.45857	244.6
[M]+	663.48335	260.7
[M]-	663.48445	260.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

664.49118

264.5

[M+Na]+

686.47312

267.5

[M-H]-

662.47662

256.3

[M+NH4]+

681.51772

268.6

[M+K]+

702.44706

267.5

[M+H-H2O]+

646.48116

254.8

[M+HCOO]-

708.48210

265.5

[M+CH3COO]-

722.49775

274.8

[M+Na-2H]-

684.45857

244.6

[M]+

663.48335

260.7

[M]-

663.48445

260.7

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

Pe(16:0/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe