PubChemLite - Chembl3143171 (C26H40N2O6)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)COCCCCCCCCCC2=CC3=CN(C(=O)N=C3O2)[C@H]4C[C@@H]([C@H](O4)CO)O

InChI

InChI=1S/C26H40N2O6/c29-17-23-22(30)15-24(34-23)28-16-20-14-21(33-25(20)27-26(28)31)12-6-4-2-1-3-5-9-13-32-18-19-10-7-8-11-19/h14,16,19,22-24,29-30H,1-13,15,17-18H2/t22-,23+,24+/m0/s1

InChIKey

MNKOMFRXWAQJKH-RBZQAINGSA-N

Compound name

6-[9-(cyclopentylmethoxy)nonyl]-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-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]+	477.29592	214.8
[M+Na]+	499.27786	217.9
[M-H]-	475.28136	221.0
[M+NH4]+	494.32246	222.2
[M+K]+	515.25180	215.2
[M+H-H2O]+	459.28590	207.6
[M+HCOO]-	521.28684	227.9
[M+CH3COO]-	535.30249	231.0
[M+Na-2H]-	497.26331	208.1
[M]+	476.28809	220.7
[M]-	476.28919	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.29592

214.8

[M+Na]+

499.27786

217.9

[M-H]-

475.28136

221.0

[M+NH4]+

494.32246

222.2

[M+K]+

515.25180

215.2

[M+H-H2O]+

459.28590

207.6

[M+HCOO]-

521.28684

227.9

[M+CH3COO]-

535.30249

231.0

[M+Na-2H]-

497.26331

208.1

[M]+

476.28809

220.7

[M]-

476.28919

220.7

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

Chembl3143171

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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