PubChemLite - Cf1742 (C23H28N2O5)

Structural Information

Molecular Formula

SMILES

CCCCCCC1=CC=C(C=C1)C2=CC3=CN(C(=O)N=C3O2)[C@H]4C[C@@H]([C@H](O4)CO)O

InChI

InChI=1S/C23H28N2O5/c1-2-3-4-5-6-15-7-9-16(10-8-15)19-11-17-13-25(23(28)24-22(17)30-19)21-12-18(27)20(14-26)29-21/h7-11,13,18,20-21,26-27H,2-6,12,14H2,1H3/t18-,20+,21+/m0/s1

InChIKey

JPXRLDXGFYDISB-CEWLAPEOSA-N

Compound name

6-(4-hexylphenyl)-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]+	413.20711	199.4
[M+Na]+	435.18905	207.5
[M-H]-	411.19255	207.1
[M+NH4]+	430.23365	208.0
[M+K]+	451.16299	203.7
[M+H-H2O]+	395.19709	191.2
[M+HCOO]-	457.19803	215.2
[M+CH3COO]-	471.21368	208.7
[M+Na-2H]-	433.17450	197.2
[M]+	412.19928	205.2
[M]-	412.20038	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.20711

199.4

[M+Na]+

435.18905

207.5

[M-H]-

411.19255

207.1

[M+NH4]+

430.23365

208.0

[M+K]+

451.16299

203.7

[M+H-H2O]+

395.19709

191.2

[M+HCOO]-

457.19803

215.2

[M+CH3COO]-

471.21368

208.7

[M+Na-2H]-

433.17450

197.2

[M]+

412.19928

205.2

[M]-

412.20038

205.2

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

Cf1742

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe