PubChemLite - 2'-i-dimp (C10H12ClN4O7P)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)Cl

InChI

InChI=1S/C10H12ClN4O7P/c11-5-7(16)4(1-21-23(18,19)20)22-10(5)15-3-14-6-8(15)12-2-13-9(6)17/h2-5,7,10,16H,1H2,(H,12,13,17)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1

InChIKey

UQJKSGMKPSNLLF-QYYRPYCUSA-N

Compound name

[(2R,3R,4R,5R)-4-chloro-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

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]+	367.02048	173.3
[M+Na]+	389.00242	182.6
[M-H]-	365.00592	172.1
[M+NH4]+	384.04702	182.1
[M+K]+	404.97636	180.2
[M+H-H2O]+	349.01046	164.5
[M+HCOO]-	411.01140	186.4
[M+CH3COO]-	425.02705	201.6
[M+Na-2H]-	386.98787	172.9
[M]+	366.01265	177.2
[M]-	366.01375	177.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.02048

173.3

[M+Na]+

389.00242

182.6

[M-H]-

365.00592

172.1

[M+NH4]+

384.04702

182.1

[M+K]+

404.97636

180.2

[M+H-H2O]+

349.01046

164.5

[M+HCOO]-

411.01140

186.4

[M+CH3COO]-

425.02705

201.6

[M+Na-2H]-

386.98787

172.9

[M]+

366.01265

177.2

[M]-

366.01375

177.2

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

2'-i-dimp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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