PubChemLite - Chembl5094673 (C24H40N5O4P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H40N5O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33-34(30,31)20-32-21(2)17-29-19-28-22-23(25)26-18-27-24(22)29/h1,18-19,21H,4-17,20H2,2H3,(H,30,31)(H2,25,26,27)/t21-/m1/s1

InChIKey

BKHVGGCFTSBICV-OAQYLSRUSA-N

Compound name

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-pentadec-14-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]+	494.28908	212.1
[M+Na]+	516.27102	215.3
[M-H]-	492.27452	204.6
[M+NH4]+	511.31562	214.3
[M+K]+	532.24496	210.3
[M+H-H2O]+	476.27906	192.5
[M+HCOO]-	538.28000	224.3
[M+CH3COO]-	552.29565	243.4
[M+Na-2H]-	514.25647	208.0
[M]+	493.28125	213.7
[M]-	493.28235	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.28908

212.1

[M+Na]+

516.27102

215.3

[M-H]-

492.27452

204.6

[M+NH4]+

511.31562

214.3

[M+K]+

532.24496

210.3

[M+H-H2O]+

476.27906

192.5

[M+HCOO]-

538.28000

224.3

[M+CH3COO]-

552.29565

243.4

[M+Na-2H]-

514.25647

208.0

[M]+

493.28125

213.7

[M]-

493.28235

213.7

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

Chembl5094673

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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