PubChemLite - Chembl5084207 (C29H50N5O4P)

Structural Information

Molecular Formula

SMILES

C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)OCCCCCCCCCCCCCCCCCCC#C

InChI

InChI=1S/C29H50N5O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-38-39(35,36)25-37-26(2)22-34-24-33-27-28(30)31-23-32-29(27)34/h1,23-24,26H,4-22,25H2,2H3,(H,35,36)(H2,30,31,32)/t26-/m1/s1

InChIKey

LEBWLPBDRPHLJW-AREMUKBSSA-N

Compound name

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-icos-19-ynoxyphosphinic 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]+	564.36733	229.9
[M+Na]+	586.34927	231.0
[M-H]-	562.35277	221.6
[M+NH4]+	581.39387	229.5
[M+K]+	602.32321	225.2
[M+H-H2O]+	546.35731	209.5
[M+HCOO]-	608.35825	240.6
[M+CH3COO]-	622.37390	256.0
[M+Na-2H]-	584.33472	223.9
[M]+	563.35950	233.0
[M]-	563.36060	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.36733

229.9

[M+Na]+

586.34927

231.0

[M-H]-

562.35277

221.6

[M+NH4]+

581.39387

229.5

[M+K]+

602.32321

225.2

[M+H-H2O]+

546.35731

209.5

[M+HCOO]-

608.35825

240.6

[M+CH3COO]-

622.37390

256.0

[M+Na-2H]-

584.33472

223.9

[M]+

563.35950

233.0

[M]-

563.36060

233.0

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

Chembl5084207

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe