PubChemLite - (2-methyl-1s-methylcarbamoyl-ethyl)-phosphoramidic acid, mono-(2,3-deoxy-adenosyl) ester (C14H22N7O5P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H22N7O5P/c1-8(14(22)16-2)20-27(23,24)25-5-9-3-4-10(26-9)21-7-19-11-12(15)17-6-18-13(11)21/h6-10H,3-5H2,1-2H3,(H,16,22)(H2,15,17,18)(H2,20,23,24)/t8-,9-,10+/m0/s1

InChIKey

ALRRJXCHHAUINF-LPEHRKFASA-N

Compound name

[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-1-(methylamino)-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]+	400.14928	186.7
[M+Na]+	422.13122	190.2
[M-H]-	398.13472	188.0
[M+NH4]+	417.17582	193.6
[M+K]+	438.10516	190.6
[M+H-H2O]+	382.13926	175.3
[M+HCOO]-	444.14020	207.9
[M+CH3COO]-	458.15585	225.4
[M+Na-2H]-	420.11667	186.6
[M]+	399.14145	187.5
[M]-	399.14255	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.14928

186.7

[M+Na]+

422.13122

190.2

[M-H]-

398.13472

188.0

[M+NH4]+

417.17582

193.6

[M+K]+

438.10516

190.6

[M+H-H2O]+

382.13926

175.3

[M+HCOO]-

444.14020

207.9

[M+CH3COO]-

458.15585

225.4

[M+Na-2H]-

420.11667

186.6

[M]+

399.14145

187.5

[M]-

399.14255

187.5

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

(2-methyl-1s-methylcarbamoyl-ethyl)-phosphoramidic acid, mono-(2,3-deoxy-adenosyl) ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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