PubChemLite - Chembl490178 (C23H25N2O11P)

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)CCC(=O)OCOC(=O)C

InChI

InChI=1S/C23H25N2O11P/c1-14-10-25(23(29)24-22(14)28)20-7-5-18(35-20)12-34-37(30)33-11-17-9-16(3-6-19(17)36-37)4-8-21(27)32-13-31-15(2)26/h3,5-7,9-10,18,20H,4,8,11-13H2,1-2H3,(H,24,28,29)/t18-,20+,37?/m0/s1

InChIKey

AREYGQVIUGNTGD-QQECEPNZSA-N

Compound name

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

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]+	537.12685	217.3
[M+Na]+	559.10879	222.4
[M-H]-	535.11229	224.9
[M+NH4]+	554.15339	219.1
[M+K]+	575.08273	225.4
[M+H-H2O]+	519.11683	205.2
[M+HCOO]-	581.11777	234.0
[M+CH3COO]-	595.13342	243.6
[M+Na-2H]-	557.09424	214.6
[M]+	536.11902	226.5
[M]-	536.12012	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.12685

217.3

[M+Na]+

559.10879

222.4

[M-H]-

535.11229

224.9

[M+NH4]+

554.15339

219.1

[M+K]+

575.08273

225.4

[M+H-H2O]+

519.11683

205.2

[M+HCOO]-

581.11777

234.0

[M+CH3COO]-

595.13342

243.6

[M+Na-2H]-

557.09424

214.6

[M]+

536.11902

226.5

[M]-

536.12012

226.5

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

Chembl490178

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe