PubChemLite - 1-[3-(hydroxymethyl)-4-[(8-methyl-2-oxo-4h-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methyl-pyrimidine-2,4-dione (C18H23N2O7P)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)COP(=O)(O2)OCC(CCN3C=C(C(=O)NC3=O)C)CO

InChI

InChI=1S/C18H23N2O7P/c1-12-4-3-5-15-11-26-28(24,27-16(12)15)25-10-14(9-21)6-7-20-8-13(2)17(22)19-18(20)23/h3-5,8,14,21H,6-7,9-11H2,1-2H3,(H,19,22,23)

InChIKey

MQJYPTDCELIJIP-UHFFFAOYSA-N

Compound name

1-[3-(hydroxymethyl)-4-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]butyl]-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]+	411.13158	195.9
[M+Na]+	433.11352	203.3
[M-H]-	409.11702	198.4
[M+NH4]+	428.15812	202.9
[M+K]+	449.08746	202.4
[M+H-H2O]+	393.12156	183.8
[M+HCOO]-	455.12250	213.6
[M+CH3COO]-	469.13815	220.4
[M+Na-2H]-	431.09897	196.2
[M]+	410.12375	200.9
[M]-	410.12485	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.13158

195.9

[M+Na]+

433.11352

203.3

[M-H]-

409.11702

198.4

[M+NH4]+

428.15812

202.9

[M+K]+

449.08746

202.4

[M+H-H2O]+

393.12156

183.8

[M+HCOO]-

455.12250

213.6

[M+CH3COO]-

469.13815

220.4

[M+Na-2H]-

431.09897

196.2

[M]+

410.12375

200.9

[M]-

410.12485

200.9

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

1-[3-(hydroxymethyl)-4-[(8-methyl-2-oxo-4h-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methyl-pyrimidine-2,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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