PubChemLite - Chembl222150 (C25H29N2O11P)

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(C)C

InChI

InChI=1S/C25H29N2O11P/c1-15(2)24(30)34-14-33-22(28)9-5-17-4-7-20-18(10-17)12-35-39(32,38-20)36-13-19-6-8-21(37-19)27-11-16(3)23(29)26-25(27)31/h4,6-8,10-11,15,19,21H,5,9,12-14H2,1-3H3,(H,26,29,31)/t19-,21+,39?/m0/s1

InChIKey

IWHVNLGECWKICB-YAVZSSHRSA-N

Compound name

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]propanoyloxymethyl 2-methylpropanoate

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]+	565.15818	225.8
[M+Na]+	587.14012	229.6
[M-H]-	563.14362	233.1
[M+NH4]+	582.18472	226.3
[M+K]+	603.11406	233.1
[M+H-H2O]+	547.14816	213.8
[M+HCOO]-	609.14910	240.9
[M+CH3COO]-	623.16475	250.2
[M+Na-2H]-	585.12557	221.3
[M]+	564.15035	235.1
[M]-	564.15145	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.15818

225.8

[M+Na]+

587.14012

229.6

[M-H]-

563.14362

233.1

[M+NH4]+

582.18472

226.3

[M+K]+

603.11406

233.1

[M+H-H2O]+

547.14816

213.8

[M+HCOO]-

609.14910

240.9

[M+CH3COO]-

623.16475

250.2

[M+Na-2H]-

585.12557

221.3

[M]+

564.15035

235.1

[M]-

564.15145

235.1

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

Chembl222150

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe