PubChemLite - Schembl7172034 (C23H36N2O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC#CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O

InChI

InChI=1S/C23H36N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-16-25(23(29)24-22(18)28)21-15-19(27)20(17-26)30-21/h16,19-21,26-27H,2-12,15,17H2,1H3,(H,24,28,29)/t19-,20+,21+/m0/s1

InChIKey

WRZPEEWYUHHKPC-PWRODBHTSA-N

Compound name

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-tetradec-1-ynylpyrimidine-2,4-dione

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]+	421.26970	197.2
[M+Na]+	443.25164	203.5
[M-H]-	419.25514	194.7
[M+NH4]+	438.29624	202.4
[M+K]+	459.22558	196.9
[M+H-H2O]+	403.25968	182.1
[M+HCOO]-	465.26062	204.7
[M+CH3COO]-	479.27627	223.9
[M+Na-2H]-	441.23709	192.1
[M]+	420.26187	194.2
[M]-	420.26297	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.26970

197.2

[M+Na]+

443.25164

203.5

[M-H]-

419.25514

194.7

[M+NH4]+

438.29624

202.4

[M+K]+

459.22558

196.9

[M+H-H2O]+

403.25968

182.1

[M+HCOO]-

465.26062

204.7

[M+CH3COO]-

479.27627

223.9

[M+Na-2H]-

441.23709

192.1

[M]+

420.26187

194.2

[M]-

420.26297

194.2

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

Schembl7172034

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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