PubChemLite - 99606-24-3 (C13H19N2O7P)

Structural Information

Molecular Formula

SMILES

CCCCC1=CN(C(=O)NC1=O)[C@H]2C[C@H]3[C@H](O2)COP(=O)(O3)O

InChI

InChI=1S/C13H19N2O7P/c1-2-3-4-8-6-15(13(17)14-12(8)16)11-5-9-10(21-11)7-20-23(18,19)22-9/h6,9-11H,2-5,7H2,1H3,(H,18,19)(H,14,16,17)/t9-,10+,11+/m0/s1

InChIKey

OLFSWUMRPLLZBF-HBNTYKKESA-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-butylpyrimidine-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]+	347.10028	176.5
[M+Na]+	369.08222	184.5
[M-H]-	345.08572	179.7
[M+NH4]+	364.12682	186.8
[M+K]+	385.05616	184.8
[M+H-H2O]+	329.09026	167.2
[M+HCOO]-	391.09120	193.9
[M+CH3COO]-	405.10685	205.7
[M+Na-2H]-	367.06767	176.7
[M]+	346.09245	179.2
[M]-	346.09355	179.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.10028

176.5

[M+Na]+

369.08222

184.5

[M-H]-

345.08572

179.7

[M+NH4]+

364.12682

186.8

[M+K]+

385.05616

184.8

[M+H-H2O]+

329.09026

167.2

[M+HCOO]-

391.09120

193.9

[M+CH3COO]-

405.10685

205.7

[M+Na-2H]-

367.06767

176.7

[M]+

346.09245

179.2

[M]-

346.09355

179.2

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

99606-24-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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