PubChemLite - Chembl1098407 (C10H13FN5O11P3)

Structural Information

Molecular Formula

SMILES

C1=C([C@@H](O[C@@H]1OCP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=C(N=CN=C32)N)F

InChI

InChI=1S/C10H13FN5O11P3/c11-5-1-6(24-4-28(17,18)26-30(22,23)27-29(19,20)21)25-10(5)16-3-15-7-8(12)13-2-14-9(7)16/h1-3,6,10H,4H2,(H,17,18)(H,22,23)(H2,12,13,14)(H2,19,20,21)/t6-,10+/m0/s1

InChIKey

VWRYHMYAWKXIKG-QUBYGPBYSA-N

Compound name

[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

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]+	491.98811	193.9
[M+Na]+	513.97005	196.1
[M-H]-	489.97355	189.0
[M+NH4]+	509.01465	195.3
[M+K]+	529.94399	200.7
[M+H-H2O]+	473.97809	179.4
[M+HCOO]-	535.97903	218.1
[M+CH3COO]-	549.99468	228.3
[M+Na-2H]-	511.95550	188.1
[M]+	490.98028	189.3
[M]-	490.98138	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.98811

193.9

[M+Na]+

513.97005

196.1

[M-H]-

489.97355

189.0

[M+NH4]+

509.01465

195.3

[M+K]+

529.94399

200.7

[M+H-H2O]+

473.97809

179.4

[M+HCOO]-

535.97903

218.1

[M+CH3COO]-

549.99468

228.3

[M+Na-2H]-

511.95550

188.1

[M]+

490.98028

189.3

[M]-

490.98138

189.3

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

Chembl1098407

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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