PubChemLite - 1-[[1-(hydroxymethyl)-2-[(8-methyl-2-oxo-4h-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxy]ethoxy]methyl]-5-methyl-pyrimidine-2,4-dione (C17H21N2O8P)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)COP(=O)(O2)OCC(CO)OCN3C=C(C(=O)NC3=O)C

InChI

InChI=1S/C17H21N2O8P/c1-11-4-3-5-13-8-25-28(23,27-15(11)13)26-9-14(7-20)24-10-19-6-12(2)16(21)18-17(19)22/h3-6,14,20H,7-10H2,1-2H3,(H,18,21,22)

InChIKey

OMTNCUXRAQVVJI-UHFFFAOYSA-N

Compound name

1-[[1-hydroxy-3-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxy]propan-2-yl]oxymethyl]-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]+	413.11083	192.9
[M+Na]+	435.09277	200.3
[M-H]-	411.09627	195.6
[M+NH4]+	430.13737	199.6
[M+K]+	451.06671	200.5
[M+H-H2O]+	395.10081	180.8
[M+HCOO]-	457.10175	211.0
[M+CH3COO]-	471.11740	219.9
[M+Na-2H]-	433.07822	194.1
[M]+	412.10300	199.0
[M]-	412.10410	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.11083

192.9

[M+Na]+

435.09277

200.3

[M-H]-

411.09627

195.6

[M+NH4]+

430.13737

199.6

[M+K]+

451.06671

200.5

[M+H-H2O]+

395.10081

180.8

[M+HCOO]-

457.10175

211.0

[M+CH3COO]-

471.11740

219.9

[M+Na-2H]-

433.07822

194.1

[M]+

412.10300

199.0

[M]-

412.10410

199.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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