PubChemLite - Cf1400 (C19H28N2O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC1=CC2=CN(C(=O)N=C2O1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

InChI

InChI=1S/C19H28N2O6/c1-2-3-4-5-6-7-8-13-9-12-10-21(19(25)20-17(12)26-13)18-16(24)15(23)14(11-22)27-18/h9-10,14-16,18,22-24H,2-8,11H2,1H3/t14-,15-,16-,18-/m1/s1

InChIKey

JUWQUMJAIBVYLU-YFHUEUNASA-N

Compound name

3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[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]+	381.20201	190.3
[M+Na]+	403.18395	198.2
[M-H]-	379.18745	193.5
[M+NH4]+	398.22855	200.1
[M+K]+	419.15789	195.4
[M+H-H2O]+	363.19199	183.6
[M+HCOO]-	425.19293	204.9
[M+CH3COO]-	439.20858	213.1
[M+Na-2H]-	401.16940	188.5
[M]+	380.19418	197.1
[M]-	380.19528	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.20201

190.3

[M+Na]+

403.18395

198.2

[M-H]-

379.18745

193.5

[M+NH4]+

398.22855

200.1

[M+K]+

419.15789

195.4

[M+H-H2O]+

363.19199

183.6

[M+HCOO]-

425.19293

204.9

[M+CH3COO]-

439.20858

213.1

[M+Na-2H]-

401.16940

188.5

[M]+

380.19418

197.1

[M]-

380.19528

197.1

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

Cf1400

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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