PubChemLite - 5-formyl-cyclosal-d4tmp (C18H17N2O8P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP3(=O)OCC4=C(O3)C=CC(=C4)C=O

InChI

InChI=1S/C18H17N2O8P/c1-11-7-20(18(23)19-17(11)22)16-5-3-14(27-16)10-26-29(24)25-9-13-6-12(8-21)2-4-15(13)28-29/h2-8,14,16H,9-10H2,1H3,(H,19,22,23)/t14-,16+,29?/m0/s1

InChIKey

UJAJPOYOPQQARS-CCWRPAJNSA-N

Compound name

2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinine-6-carbaldehyde

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]+	421.07955	192.5
[M+Na]+	443.06149	201.6
[M-H]-	419.06499	200.9
[M+NH4]+	438.10609	199.8
[M+K]+	459.03543	201.9
[M+H-H2O]+	403.06953	181.0
[M+HCOO]-	465.07047	212.5
[M+CH3COO]-	479.08612	221.8
[M+Na-2H]-	441.04694	192.6
[M]+	420.07172	198.1
[M]-	420.07282	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.07955

192.5

[M+Na]+

443.06149

201.6

[M-H]-

419.06499

200.9

[M+NH4]+

438.10609

199.8

[M+K]+

459.03543

201.9

[M+H-H2O]+

403.06953

181.0

[M+HCOO]-

465.07047

212.5

[M+CH3COO]-

479.08612

221.8

[M+Na-2H]-

441.04694

192.6

[M]+

420.07172

198.1

[M]-

420.07282

198.1

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

5-formyl-cyclosal-d4tmp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe