PubChemLite - Chebi:134072 (C53H104NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C53H104NO9P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-51(55)54-46-47-61-64(58,59)62-49-50(63-53(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)48-60-52(56)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3,(H,54,55)(H,58,59)/t50-/m1/s1

InChIKey

KYTVUROWHYYKEL-VCZQVZGSSA-N

Compound name

[(2R)-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] 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]+	930.75218	327.3
[M+Na]+	952.73412	328.0
[M-H]-	928.73762	315.7
[M+NH4]+	947.77872	335.0
[M+K]+	968.70806	335.7
[M+H-H2O]+	912.74216	317.2
[M+HCOO]-	974.74310	320.4
[M+CH3COO]-	988.75875	322.4
[M+Na-2H]-	950.71957	301.2
[M]+	929.74435	327.6
[M]-	929.74545	327.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

930.75218

327.3

[M+Na]+

952.73412

328.0

[M-H]-

928.73762

315.7

[M+NH4]+

947.77872

335.0

[M+K]+

968.70806

335.7

[M+H-H2O]+

912.74216

317.2

[M+HCOO]-

974.74310

320.4

[M+CH3COO]-

988.75875

322.4

[M+Na-2H]-

950.71957

301.2

[M]+

929.74435

327.6

[M]-

929.74545

327.6

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

Chebi:134072

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe