PubChemLite - Ode-bn-pmeg (C35H58N5O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOCCOP(=O)(COCCN1C=NC2=C1N=C(NC2=O)N)OCC3=CC=CC=C3

InChI

InChI=1S/C35H58N5O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-43-26-27-45-47(42,46-28-31-21-18-17-19-22-31)30-44-25-23-40-29-37-32-33(40)38-35(36)39-34(32)41/h17-19,21-22,29H,2-16,20,23-28,30H2,1H3,(H3,36,38,39,41)

InChIKey

AHSNBFKBLUUKAW-UHFFFAOYSA-N

Compound name

2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

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]+	676.41978	270.8
[M+Na]+	698.40172	276.7
[M+NH4]+	693.44632	269.5
[M+K]+	714.37566	271.5
[M-H]-	674.40522	268.7
[M+Na-2H]-	696.38717	270.0
[M]+	675.41195	270.3
[M]-	675.41305	270.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

676.41978

270.8

[M+Na]+

698.40172

276.7

[M+NH4]+

693.44632

269.5

[M+K]+

714.37566

271.5

[M-H]-

674.40522

268.7

[M+Na-2H]-

696.38717

270.0

[M]+

675.41195

270.3

[M]-

675.41305

270.3

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

Ode-bn-pmeg

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe