PubChemLite - Chembl2374430 (C12H15ClN4O5)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@@H]([C@H](O[C@H]1N2C=C(C3=C2N=C(NC3=O)N)Cl)CO)O)O

InChI

InChI=1S/C12H15ClN4O5/c1-12(21)7(19)5(3-18)22-10(12)17-2-4(13)6-8(17)15-11(14)16-9(6)20/h2,5,7,10,18-19,21H,3H2,1H3,(H3,14,15,16,20)/t5-,7-,10-,12-/m1/s1

InChIKey

FIUAEQMATQPHRT-GSWPYSDESA-N

Compound name

2-amino-5-chloro-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-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]+	331.08038	169.8
[M+Na]+	353.06232	182.0
[M-H]-	329.06582	171.1
[M+NH4]+	348.10692	183.6
[M+K]+	369.03626	176.9
[M+H-H2O]+	313.07036	164.8
[M+HCOO]-	375.07130	180.6
[M+CH3COO]-	389.08695	180.4
[M+Na-2H]-	351.04777	170.3
[M]+	330.07255	172.2
[M]-	330.07365	172.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.08038

169.8

[M+Na]+

353.06232

182.0

[M-H]-

329.06582

171.1

[M+NH4]+

348.10692

183.6

[M+K]+

369.03626

176.9

[M+H-H2O]+

313.07036

164.8

[M+HCOO]-

375.07130

180.6

[M+CH3COO]-

389.08695

180.4

[M+Na-2H]-

351.04777

170.3

[M]+

330.07255

172.2

[M]-

330.07365

172.2

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

Chembl2374430

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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