PubChemLite - 117309-89-4 (C12H18N3O7P)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CN(C(=O)N=C1N)[C@H]2[C@@H](C3C(O2)COP(=O)(O3)O)O

InChI

InChI=1S/C12H18N3O7P/c1-5(2)6-3-15(12(17)14-10(6)13)11-8(16)9-7(21-11)4-20-23(18,19)22-9/h3,5,7-9,11,16H,4H2,1-2H3,(H,18,19)(H2,13,14,17)/t7?,8-,9?,11-/m1/s1

InChIKey

FHQFANLZLISRRZ-FOLWWEGKSA-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-propan-2-ylpyrimidin-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]+	348.09551	179.0
[M+Na]+	370.07745	186.7
[M-H]-	346.08095	182.3
[M+NH4]+	365.12205	188.8
[M+K]+	386.05139	188.1
[M+H-H2O]+	330.08549	170.0
[M+HCOO]-	392.08643	195.7
[M+CH3COO]-	406.10208	211.0
[M+Na-2H]-	368.06290	177.5
[M]+	347.08768	180.2
[M]-	347.08878	180.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

348.09551

179.0

[M+Na]+

370.07745

186.7

[M-H]-

346.08095

182.3

[M+NH4]+

365.12205

188.8

[M+K]+

386.05139

188.1

[M+H-H2O]+

330.08549

170.0

[M+HCOO]-

392.08643

195.7

[M+CH3COO]-

406.10208

211.0

[M+Na-2H]-

368.06290

177.5

[M]+

347.08768

180.2

[M]-

347.08878

180.2

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

117309-89-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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