PubChemLite - Chembl5082501 (C28H52N5O4PS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H52N5O4PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-39-20-17-18-37-38(34,35)24-36-25(2)21-33-23-32-26-27(29)30-22-31-28(26)33/h22-23,25H,3-21,24H2,1-2H3,(H,34,35)(H2,29,30,31)/t25-/m1/s1

InChIKey

SOKBJKWMFMTFHS-RUZDIDTESA-N

Compound name

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(3-hexadecylsulfanylpropoxy)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]+	586.35508	244.7
[M+Na]+	608.33702	244.4
[M-H]-	584.34052	238.7
[M+NH4]+	603.38162	245.3
[M+K]+	624.31096	238.7
[M+H-H2O]+	568.34506	231.2
[M+HCOO]-	630.34600	257.2
[M+CH3COO]-	644.36165	257.6
[M+Na-2H]-	606.32247	237.9
[M]+	585.34725	257.2
[M]-	585.34835	257.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.35508

244.7

[M+Na]+

608.33702

244.4

[M-H]-

584.34052

238.7

[M+NH4]+

603.38162

245.3

[M+K]+

624.31096

238.7

[M+H-H2O]+

568.34506

231.2

[M+HCOO]-

630.34600

257.2

[M+CH3COO]-

644.36165

257.6

[M+Na-2H]-

606.32247

237.9

[M]+

585.34725

257.2

[M]-

585.34835

257.2

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

Chembl5082501

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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