PubChemLite - 104532-07-2 (C13H18N5O8P)

Structural Information

Molecular Formula

SMILES

CCOC(=O)P(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O

InChI

InChI=1S/C13H18N5O8P/c1-2-24-13(21)27(22,23)25-3-6-8(19)9(20)12(26-6)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19-20H,2-3H2,1H3,(H,22,23)(H2,14,15,16)/t6-,8-,9-,12-/m1/s1

InChIKey

KETWOQQXODKSAB-WOUKDFQISA-N

Compound name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxycarbonylphosphinic 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]+	404.09658	185.6
[M+Na]+	426.07852	191.5
[M-H]-	402.08202	185.0
[M+NH4]+	421.12312	191.8
[M+K]+	442.05246	192.0
[M+H-H2O]+	386.08656	175.7
[M+HCOO]-	448.08750	203.4
[M+CH3COO]-	462.10315	216.6
[M+Na-2H]-	424.06397	184.1
[M]+	403.08875	189.4
[M]-	403.08985	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.09658

185.6

[M+Na]+

426.07852

191.5

[M-H]-

402.08202

185.0

[M+NH4]+

421.12312

191.8

[M+K]+

442.05246

192.0

[M+H-H2O]+

386.08656

175.7

[M+HCOO]-

448.08750

203.4

[M+CH3COO]-

462.10315

216.6

[M+Na-2H]-

424.06397

184.1

[M]+

403.08875

189.4

[M]-

403.08985

189.4

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

104532-07-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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