PubChemLite - Chembl5096075 (C28H49F3N5O5P)

Structural Information

Molecular Formula

SMILES

C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)OCCCOCCCCCCCCCCCCCCCC(F)(F)F

InChI

InChI=1S/C28H49F3N5O5P/c1-24(20-36-22-35-25-26(32)33-21-34-27(25)36)40-23-42(37,38)41-19-15-18-39-17-14-12-10-8-6-4-2-3-5-7-9-11-13-16-28(29,30)31/h21-22,24H,2-20,23H2,1H3,(H,37,38)(H2,32,33,34)/t24-/m1/s1

InChIKey

GPNKELWOGOPHAF-XMMPIXPASA-N

Compound name

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[3-(16,16,16-trifluorohexadecoxy)propoxy]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]+	624.34963	256.1
[M+Na]+	646.33157	255.9
[M-H]-	622.33507	246.5
[M+NH4]+	641.37617	254.3
[M+K]+	662.30551	251.1
[M+H-H2O]+	606.33961	239.8
[M+HCOO]-	668.34055	268.1
[M+CH3COO]-	682.35620	263.8
[M+Na-2H]-	644.31702	251.0
[M]+	623.34180	264.0
[M]-	623.34290	264.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.34963

256.1

[M+Na]+

646.33157

255.9

[M-H]-

622.33507

246.5

[M+NH4]+

641.37617

254.3

[M+K]+

662.30551

251.1

[M+H-H2O]+

606.33961

239.8

[M+HCOO]-

668.34055

268.1

[M+CH3COO]-

682.35620

263.8

[M+Na-2H]-

644.31702

251.0

[M]+

623.34180

264.0

[M]-

623.34290

264.0

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

Chembl5096075

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe