PubChemLite - Chembl388754 (C23H25N2O11P)

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(OC(=O)C)OC(=O)C

InChI

InChI=1S/C23H25N2O11P/c1-12-7-16(22(33-14(3)26)34-15(4)27)8-17-10-31-37(30,36-20(12)17)32-11-18-5-6-19(35-18)25-9-13(2)21(28)24-23(25)29/h5-9,18-19,22H,10-11H2,1-4H3,(H,24,28,29)/t18-,19+,37?/m0/s1

InChIKey

MORCKRWKMDOASL-LIRMPQSYSA-N

Compound name

[acetyloxy-[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-benzodioxaphosphinin-6-yl]methyl] acetate

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	216.9
[M+Na]+	559.10879	222.6
[M-H]-	535.11229	225.0
[M+NH4]+	554.15339	219.0
[M+K]+	575.08273	226.4
[M+H-H2O]+	519.11683	205.6
[M+HCOO]-	581.11777	232.7
[M+CH3COO]-	595.13342	246.1
[M+Na-2H]-	557.09424	212.8
[M]+	536.11902	226.2
[M]-	536.12012	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.12685

216.9

[M+Na]+

559.10879

222.6

[M-H]-

535.11229

225.0

[M+NH4]+

554.15339

219.0

[M+K]+

575.08273

226.4

[M+H-H2O]+

519.11683

205.6

[M+HCOO]-

581.11777

232.7

[M+CH3COO]-

595.13342

246.1

[M+Na-2H]-

557.09424

212.8

[M]+

536.11902

226.2

[M]-

536.12012

226.2

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

Chembl388754

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe