PubChemLite - Alanine, n-[[[(2s,5r)-5-[(7s)-2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[3,2-d]pyrimidin-7-yl]-2,5-dihydro-2-furanyl]methoxy]phenoxyphosphinyl]-, methyl ester (C21H24N5O7P)

Structural Information

Molecular Formula

SMILES

CC(C(=O)OC)NP(=O)(OC[C@@H]1C=C[C@@H](O1)C2C=NC3=C2N=C(NC3=O)N)OC4=CC=CC=C4

InChI

InChI=1S/C21H24N5O7P/c1-12(20(28)30-2)26-34(29,33-13-6-4-3-5-7-13)31-11-14-8-9-16(32-14)15-10-23-18-17(15)24-21(22)25-19(18)27/h3-10,12,14-16H,11H2,1-2H3,(H,26,29)(H3,22,24,25,27)/t12?,14-,15?,16+,34?/m0/s1

InChIKey

DXVSUTNALCVFLX-JAJNDWPKSA-N

Compound name

methyl 2-[[[(2S,5R)-5-(2-amino-4-oxo-3,7-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-2,5-dihydrofuran-2-yl]methoxy-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]+	490.14861	206.4
[M+Na]+	512.13055	209.2
[M-H]-	488.13405	211.9
[M+NH4]+	507.17515	210.5
[M+K]+	528.10449	209.2
[M+H-H2O]+	472.13859	194.6
[M+HCOO]-	534.13953	227.1
[M+CH3COO]-	548.15518	239.1
[M+Na-2H]-	510.11600	204.4
[M]+	489.14078	209.5
[M]-	489.14188	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.14861

206.4

[M+Na]+

512.13055

209.2

[M-H]-

488.13405

211.9

[M+NH4]+

507.17515

210.5

[M+K]+

528.10449

209.2

[M+H-H2O]+

472.13859

194.6

[M+HCOO]-

534.13953

227.1

[M+CH3COO]-

548.15518

239.1

[M+Na-2H]-

510.11600

204.4

[M]+

489.14078

209.5

[M]-

489.14188

209.5

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

Alanine, n-[[[(2s,5r)-5-[(7s)-2-amino-4,7-dihydro-4-oxo-3h-pyrrolo[3,2-d]pyrimidin-7-yl]-2,5-dihydro-2-furanyl]methoxy]phenoxyphosphinyl]-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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