PubChemLite - Chembl223807 (C18H19N2O7P)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)OP(=O)(OC2)OC[C@@H]3C=C[C@@H](O3)N4C=C(C(=O)NC4=O)C

InChI

InChI=1S/C18H19N2O7P/c1-11-3-5-15-13(7-11)9-24-28(23,27-15)25-10-14-4-6-16(26-14)20-8-12(2)17(21)19-18(20)22/h3-8,14,16H,9-10H2,1-2H3,(H,19,21,22)/t14-,16+,28?/m0/s1

InChIKey

XCQZHNHBKUHUEJ-NIGMZYBYSA-N

Compound name

5-methyl-1-[(2R,5S)-5-[(6-methyl-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]+	407.10028	192.2
[M+Na]+	429.08222	201.4
[M-H]-	405.08572	200.5
[M+NH4]+	424.12682	200.3
[M+K]+	445.05616	201.4
[M+H-H2O]+	389.09026	180.7
[M+HCOO]-	451.09120	211.9
[M+CH3COO]-	465.10685	220.0
[M+Na-2H]-	427.06767	191.8
[M]+	406.09245	197.1
[M]-	406.09355	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.10028

192.2

[M+Na]+

429.08222

201.4

[M-H]-

405.08572

200.5

[M+NH4]+

424.12682

200.3

[M+K]+

445.05616

201.4

[M+H-H2O]+

389.09026

180.7

[M+HCOO]-

451.09120

211.9

[M+CH3COO]-

465.10685

220.0

[M+Na-2H]-

427.06767

191.8

[M]+

406.09245

197.1

[M]-

406.09355

197.1

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

Chembl223807

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe