PubChemLite - Dpb-t (C17H19N2O8P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]3[C@@H](O2)CO[C@](O3)(C4=CC=CC=C4)P(=O)(O)O

InChI

InChI=1S/C17H19N2O8P/c1-10-8-19(16(21)18-15(10)20)14-7-12-13(26-14)9-25-17(27-12,28(22,23)24)11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,18,20,21)(H2,22,23,24)/t12-,13-,14-,17-/m0/s1

InChIKey

WTZFKHNHHRPQOU-WSMBLCCSSA-N

Compound name

[(2S,4aS,6S,7aS)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid

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]+	411.09518	191.8
[M+Na]+	433.07712	198.5
[M-H]-	409.08062	197.2
[M+NH4]+	428.12172	198.0
[M+K]+	449.05106	199.0
[M+H-H2O]+	393.08516	181.6
[M+HCOO]-	455.08610	206.0
[M+CH3COO]-	469.10175	215.2
[M+Na-2H]-	431.06257	193.1
[M]+	410.08735	192.1
[M]-	410.08845	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.09518

191.8

[M+Na]+

433.07712

198.5

[M-H]-

409.08062

197.2

[M+NH4]+

428.12172

198.0

[M+K]+

449.05106

199.0

[M+H-H2O]+

393.08516

181.6

[M+HCOO]-

455.08610

206.0

[M+CH3COO]-

469.10175

215.2

[M+Na-2H]-

431.06257

193.1

[M]+

410.08735

192.1

[M]-

410.08845

192.1

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

Dpb-t

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe