PubChemLite - Ode-(s)-hpmpa (C29H54N5O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOCCOP(=O)(CO[C@@H](CN1C=NC2=C(N=CN=C21)N)CO)O

InChI

InChI=1S/C29H54N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-38-19-20-40-41(36,37)25-39-26(22-35)21-34-24-33-27-28(30)31-23-32-29(27)34/h23-24,26,35H,2-22,25H2,1H3,(H,36,37)(H2,30,31,32)/t26-/m0/s1

InChIKey

HMMRNEAGFOALKT-SANMLTNESA-N

Compound name

[(2S)-1-(6-aminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid

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]+	600.38844	251.4
[M+Na]+	622.37038	249.3
[M-H]-	598.37388	243.9
[M+NH4]+	617.41498	249.7
[M+K]+	638.34432	245.2
[M+H-H2O]+	582.37842	237.0
[M+HCOO]-	644.37936	266.5
[M+CH3COO]-	658.39501	259.1
[M+Na-2H]-	620.35583	246.0
[M]+	599.38061	263.0
[M]-	599.38171	263.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.38844

251.4

[M+Na]+

622.37038

249.3

[M-H]-

598.37388

243.9

[M+NH4]+

617.41498

249.7

[M+K]+

638.34432

245.2

[M+H-H2O]+

582.37842

237.0

[M+HCOO]-

644.37936

266.5

[M+CH3COO]-

658.39501

259.1

[M+Na-2H]-

620.35583

246.0

[M]+

599.38061

263.0

[M]-

599.38171

263.0

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

Ode-(s)-hpmpa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe