PubChemLite - Chembl222741 (C19H19N2O8P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC2=C1OP(=O)(OC2)OC[C@@H]3C=C[C@@H](O3)N4C=C(C(=O)NC4=O)C)C=O

InChI

InChI=1S/C19H19N2O8P/c1-11-5-13(8-22)6-14-9-26-30(25,29-17(11)14)27-10-15-3-4-16(28-15)21-7-12(2)18(23)20-19(21)24/h3-8,15-16H,9-10H2,1-2H3,(H,20,23,24)/t15-,16+,30?/m0/s1

InChIKey

XZCROKDHIICKSV-HZZXRAHOSA-N

Compound name

8-methyl-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]+	435.09518	197.6
[M+Na]+	457.07712	207.0
[M-H]-	433.08062	206.1
[M+NH4]+	452.12172	204.5
[M+K]+	473.05106	207.2
[M+H-H2O]+	417.08516	186.1
[M+HCOO]-	479.08610	217.1
[M+CH3COO]-	493.10175	226.1
[M+Na-2H]-	455.06257	196.5
[M]+	434.08735	203.9
[M]-	434.08845	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.09518

197.6

[M+Na]+

457.07712

207.0

[M-H]-

433.08062

206.1

[M+NH4]+

452.12172

204.5

[M+K]+

473.05106

207.2

[M+H-H2O]+

417.08516

186.1

[M+HCOO]-

479.08610

217.1

[M+CH3COO]-

493.10175

226.1

[M+Na-2H]-

455.06257

196.5

[M]+

434.08735

203.9

[M]-

434.08845

203.9

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

Chembl222741

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe