PubChemLite - (+/-)-cis-phosphonic acid, [[[(1s,2r)-2-(4-amino-2-oxo-1(2h)-pyrimidinyl)-2-phenylcyclopropyl]methoxy]methyl]-, bis(1-methylethyl) ester (C21H30N3O5P)

Structural Information

Molecular Formula

SMILES

CC(C)OP(=O)(COC[C@H]1C[C@@]1(C2=CC=CC=C2)N3C=CC(=NC3=O)N)OC(C)C

InChI

InChI=1S/C21H30N3O5P/c1-15(2)28-30(26,29-16(3)4)14-27-13-18-12-21(18,17-8-6-5-7-9-17)24-11-10-19(22)23-20(24)25/h5-11,15-16,18H,12-14H2,1-4H3,(H2,22,23,25)/t18-,21+/m1/s1

InChIKey

YPRYNVYGPSKYQV-NQIIRXRSSA-N

Compound name

4-amino-1-[(1R,2S)-2-[di(propan-2-yloxy)phosphorylmethoxymethyl]-1-phenylcyclopropyl]pyrimidin-2-one

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]+	436.19960	205.9
[M+Na]+	458.18154	212.2
[M-H]-	434.18504	211.6
[M+NH4]+	453.22614	209.8
[M+K]+	474.15548	209.4
[M+H-H2O]+	418.18958	194.8
[M+HCOO]-	480.19052	228.2
[M+CH3COO]-	494.20617	233.1
[M+Na-2H]-	456.16699	204.6
[M]+	435.19177	213.8
[M]-	435.19287	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.19960

205.9

[M+Na]+

458.18154

212.2

[M-H]-

434.18504

211.6

[M+NH4]+

453.22614

209.8

[M+K]+

474.15548

209.4

[M+H-H2O]+

418.18958

194.8

[M+HCOO]-

480.19052

228.2

[M+CH3COO]-

494.20617

233.1

[M+Na-2H]-

456.16699

204.6

[M]+

435.19177

213.8

[M]-

435.19287

213.8

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

(+/-)-cis-phosphonic acid, [[[(1s,2r)-2-(4-amino-2-oxo-1(2h)-pyrimidinyl)-2-phenylcyclopropyl]methoxy]methyl]-, bis(1-methylethyl) ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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