PubChemLite - 2s-(2,3-deoxy-adenosyl-(hydroxy)-phosphorylamino)-propionic acid, methyl ester (C14H21N6O6P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC)NP(=O)(O)OC[C@@H]1CC[C@@H](O1)N2C=NC3=C(N=CN=C32)N

InChI

InChI=1S/C14H21N6O6P/c1-8(14(21)24-2)19-27(22,23)25-5-9-3-4-10(26-9)20-7-18-11-12(15)16-6-17-13(11)20/h6-10H,3-5H2,1-2H3,(H2,15,16,17)(H2,19,22,23)/t8-,9-,10+/m0/s1

InChIKey

HWGLYECNDPRPMN-LPEHRKFASA-N

Compound name

[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-1-methoxy-1-oxopropan-2-yl]phosphonamidic 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]+	401.13328	186.3
[M+Na]+	423.11522	190.5
[M-H]-	399.11872	187.6
[M+NH4]+	418.15982	193.3
[M+K]+	439.08916	191.4
[M+H-H2O]+	383.12326	175.2
[M+HCOO]-	445.12420	206.7
[M+CH3COO]-	459.13985	222.2
[M+Na-2H]-	421.10067	185.6
[M]+	400.12545	189.2
[M]-	400.12655	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.13328

186.3

[M+Na]+

423.11522

190.5

[M-H]-

399.11872

187.6

[M+NH4]+

418.15982

193.3

[M+K]+

439.08916

191.4

[M+H-H2O]+

383.12326

175.2

[M+HCOO]-

445.12420

206.7

[M+CH3COO]-

459.13985

222.2

[M+Na-2H]-

421.10067

185.6

[M]+

400.12545

189.2

[M]-

400.12655

189.2

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

2s-(2,3-deoxy-adenosyl-(hydroxy)-phosphorylamino)-propionic acid, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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