PubChemLite - Gpetn(48:0) (C53H106NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C53H106NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(55)59-49-51(50-61-63(57,58)60-48-47-54)62-53(56)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h51H,3-50,54H2,1-2H3,(H,57,58)/t51-/m1/s1

InChIKey

BZUNRSOACSOEBT-NLXJDERGSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate

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]+	916.77288	321.2
[M+Na]+	938.75482	321.0
[M-H]-	914.75832	306.1
[M+NH4]+	933.79942	325.2
[M+K]+	954.72876	328.6
[M+H-H2O]+	898.76286	309.8
[M+HCOO]-	960.76380	315.3
[M+CH3COO]-	974.77945	321.3
[M+Na-2H]-	936.74027	294.4
[M]+	915.76505	319.4
[M]-	915.76615	319.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

916.77288

321.2

[M+Na]+

938.75482

321.0

[M-H]-

914.75832

306.1

[M+NH4]+

933.79942

325.2

[M+K]+

954.72876

328.6

[M+H-H2O]+

898.76286

309.8

[M+HCOO]-

960.76380

315.3

[M+CH3COO]-

974.77945

321.3

[M+Na-2H]-

936.74027

294.4

[M]+

915.76505

319.4

[M]-

915.76615

319.4

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

Gpetn(48:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe