PubChemLite - Chembl374483 (C17H16N3O9P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP3(=O)OCC4=C(O3)C=CC(=C4)[N+](=O)[O-]

InChI

InChI=1S/C17H16N3O9P/c1-10-7-19(17(22)18-16(10)21)15-5-3-13(28-15)9-27-30(25)26-8-11-6-12(20(23)24)2-4-14(11)29-30/h2-7,13,15H,8-9H2,1H3,(H,18,21,22)/t13-,15+,30?/m0/s1

InChIKey

SRMWBQBYWCFQTM-JSAANWGUSA-N

Compound name

5-methyl-1-[(2R,5S)-5-[(6-nitro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-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]+	438.06968	193.0
[M+Na]+	460.05162	199.2
[M-H]-	436.05512	201.5
[M+NH4]+	455.09622	198.3
[M+K]+	476.02556	196.2
[M+H-H2O]+	420.05966	185.6
[M+HCOO]-	482.06060	213.5
[M+CH3COO]-	496.07625	218.7
[M+Na-2H]-	458.03707	197.9
[M]+	437.06185	195.6
[M]-	437.06295	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.06968

193.0

[M+Na]+

460.05162

199.2

[M-H]-

436.05512

201.5

[M+NH4]+

455.09622

198.3

[M+K]+

476.02556

196.2

[M+H-H2O]+

420.05966

185.6

[M+HCOO]-

482.06060

213.5

[M+CH3COO]-

496.07625

218.7

[M+Na-2H]-

458.03707

197.9

[M]+

437.06185

195.6

[M]-

437.06295

195.6

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

Chembl374483

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe