PubChemLite - 1-[(2r,5s)-5-[[4-(chloromethyl)-2-oxo-4h-1,3,2$l^{5}-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione (C18H18ClN2O7P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP3(=O)OC(C4=CC=CC=C4O3)CCl

InChI

InChI=1S/C18H18ClN2O7P/c1-11-9-21(18(23)20-17(11)22)16-7-6-12(26-16)10-25-29(24)27-14-5-3-2-4-13(14)15(8-19)28-29/h2-7,9,12,15-16H,8,10H2,1H3,(H,20,22,23)/t12-,15?,16+,29?/m0/s1

InChIKey

PFRCISHNAUSKDT-LIWDBIBPSA-N

Compound name

1-[(2R,5S)-5-[[4-(chloromethyl)-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione

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]+	441.06130	197.1
[M+Na]+	463.04324	206.9
[M-H]-	439.04674	205.3
[M+NH4]+	458.08784	204.8
[M+K]+	479.01718	205.8
[M+H-H2O]+	423.05128	186.0
[M+HCOO]-	485.05222	212.2
[M+CH3COO]-	499.06787	223.4
[M+Na-2H]-	461.02869	196.4
[M]+	440.05347	204.1
[M]-	440.05457	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.06130

197.1

[M+Na]+

463.04324

206.9

[M-H]-

439.04674

205.3

[M+NH4]+

458.08784

204.8

[M+K]+

479.01718

205.8

[M+H-H2O]+

423.05128

186.0

[M+HCOO]-

485.05222

212.2

[M+CH3COO]-

499.06787

223.4

[M+Na-2H]-

461.02869

196.4

[M]+

440.05347

204.1

[M]-

440.05457

204.1

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

1-[(2r,5s)-5-[[4-(chloromethyl)-2-oxo-4h-1,3,2$l^{5}-benzodioxaphosphinin-2-yl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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