PubChemLite - 117309-92-9 (C14H22N3O7P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CN(C(=O)N=C1N)[C@H]2[C@@H](C3C(O2)COP(=O)(O3)O)O

InChI

InChI=1S/C14H22N3O7P/c1-2-3-4-5-8-6-17(14(19)16-12(8)15)13-10(18)11-9(23-13)7-22-25(20,21)24-11/h6,9-11,13,18H,2-5,7H2,1H3,(H,20,21)(H2,15,16,19)/t9?,10-,11?,13-/m1/s1

InChIKey

QJYAQTKDDYSPCU-SPGNQXPMSA-N

Compound name

4-amino-1-[(6R,7R)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-pentylpyrimidin-2-one

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]+	376.12682	187.7
[M+Na]+	398.10876	194.7
[M-H]-	374.11226	190.5
[M+NH4]+	393.15336	196.4
[M+K]+	414.08270	195.2
[M+H-H2O]+	358.11680	178.0
[M+HCOO]-	420.11774	204.7
[M+CH3COO]-	434.13339	215.8
[M+Na-2H]-	396.09421	186.3
[M]+	375.11899	190.1
[M]-	375.12009	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.12682

187.7

[M+Na]+

398.10876

194.7

[M-H]-

374.11226

190.5

[M+NH4]+

393.15336

196.4

[M+K]+

414.08270

195.2

[M+H-H2O]+

358.11680

178.0

[M+HCOO]-

420.11774

204.7

[M+CH3COO]-

434.13339

215.8

[M+Na-2H]-

396.09421

186.3

[M]+

375.11899

190.1

[M]-

375.12009

190.1

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

117309-92-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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