PubChemLite - 2-{[2-(2-amino-6-oxo-1,6-dihydro-purin-9-ylmethylene)-1-hydroxymethyl-cyclopropylmethoxy]-phenoxy-phosphorylamino}-propionic acid methyl ester (C21H25N6O7P)

Structural Information

Molecular Formula

SMILES

CC(C(=O)OC)NP(=O)(OCC1(CC1=CN2C=NC3=C2N=C(NC3=O)N)CO)OC4=CC=CC=C4

InChI

InChI=1S/C21H25N6O7P/c1-13(19(30)32-2)26-35(31,34-15-6-4-3-5-7-15)33-11-21(10-28)8-14(21)9-27-12-23-16-17(27)24-20(22)25-18(16)29/h3-7,9,12-13,28H,8,10-11H2,1-2H3,(H,26,31)(H3,22,24,25,29)

InChIKey

ZVBPMIMUPKIHPI-UHFFFAOYSA-N

Compound name

methyl 2-[[[2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]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]+	505.15950	216.6
[M+Na]+	527.14144	223.0
[M-H]-	503.14494	219.2
[M+NH4]+	522.18604	215.8
[M+K]+	543.11538	217.9
[M+H-H2O]+	487.14948	206.5
[M+HCOO]-	549.15042	236.2
[M+CH3COO]-	563.16607	240.2
[M+Na-2H]-	525.12689	217.1
[M]+	504.15167	223.0
[M]-	504.15277	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.15950

216.6

[M+Na]+

527.14144

223.0

[M-H]-

503.14494

219.2

[M+NH4]+

522.18604

215.8

[M+K]+

543.11538

217.9

[M+H-H2O]+

487.14948

206.5

[M+HCOO]-

549.15042

236.2

[M+CH3COO]-

563.16607

240.2

[M+Na-2H]-

525.12689

217.1

[M]+

504.15167

223.0

[M]-

504.15277

223.0

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

2-{[2-(2-amino-6-oxo-1,6-dihydro-purin-9-ylmethylene)-1-hydroxymethyl-cyclopropylmethoxy]-phenoxy-phosphorylamino}-propionic acid methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe