PubChemLite - 390409-27-5 (C19H25N6O5P)

Structural Information

Molecular Formula

SMILES

C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(N[C@@H](C)C(=O)OC)OC3=CC=CC=C3

InChI

InChI=1S/C19H25N6O5P/c1-13(9-25-11-23-16-17(20)21-10-22-18(16)25)29-12-31(27,24-14(2)19(26)28-3)30-15-7-5-4-6-8-15/h4-8,10-11,13-14H,9,12H2,1-3H3,(H,24,27)(H2,20,21,22)/t13-,14+,31?/m1/s1

InChIKey

CHUKKLIYPXUHTH-JMRRJAMASA-N

Compound name

methyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate

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]+	449.16968	201.7
[M+Na]+	471.15162	205.4
[M-H]-	447.15512	203.0
[M+NH4]+	466.19622	206.7
[M+K]+	487.12556	204.1
[M+H-H2O]+	431.15966	188.4
[M+HCOO]-	493.16060	223.6
[M+CH3COO]-	507.17625	235.0
[M+Na-2H]-	469.13707	202.4
[M]+	448.16185	207.0
[M]-	448.16295	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.16968

201.7

[M+Na]+

471.15162

205.4

[M-H]-

447.15512

203.0

[M+NH4]+

466.19622

206.7

[M+K]+

487.12556

204.1

[M+H-H2O]+

431.15966

188.4

[M+HCOO]-

493.16060

223.6

[M+CH3COO]-

507.17625

235.0

[M+Na-2H]-

469.13707

202.4

[M]+

448.16185

207.0

[M]-

448.16295

207.0

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

390409-27-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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