PubChemLite - 99617-57-9 (C14H21N2O7P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CN(C(=O)NC1=O)[C@H]2C[C@H]3[C@H](O2)COP(=O)(O3)O

InChI

InChI=1S/C14H21N2O7P/c1-2-3-4-5-9-7-16(14(18)15-13(9)17)12-6-10-11(22-12)8-21-24(19,20)23-10/h7,10-12H,2-6,8H2,1H3,(H,19,20)(H,15,17,18)/t10-,11+,12+/m0/s1

InChIKey

WMTJHPXDFVNEBJ-QJPTWQEYSA-N

Compound name

1-[(4aR,6R,7aS)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-pentylpyrimidine-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]+	361.11592	181.2
[M+Na]+	383.09786	188.6
[M-H]-	359.10136	184.2
[M+NH4]+	378.14246	190.8
[M+K]+	399.07180	188.7
[M+H-H2O]+	343.10590	171.7
[M+HCOO]-	405.10684	198.2
[M+CH3COO]-	419.12249	208.6
[M+Na-2H]-	381.08331	180.8
[M]+	360.10809	184.1
[M]-	360.10919	184.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.11592

181.2

[M+Na]+

383.09786

188.6

[M-H]-

359.10136

184.2

[M+NH4]+

378.14246

190.8

[M+K]+

399.07180

188.7

[M+H-H2O]+

343.10590

171.7

[M+HCOO]-

405.10684

198.2

[M+CH3COO]-

419.12249

208.6

[M+Na-2H]-

381.08331

180.8

[M]+

360.10809

184.1

[M]-

360.10919

184.1

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

99617-57-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe