PubChemLite - Chembl484209 (C21H25N2O7P)

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)C(C)(C)C

InChI

InChI=1S/C21H25N2O7P/c1-13-10-23(20(25)22-19(13)24)18-8-6-16(29-18)12-28-31(26)27-11-14-9-15(21(2,3)4)5-7-17(14)30-31/h5-10,16,18H,11-12H2,1-4H3,(H,22,24,25)/t16-,18+,31?/m0/s1

InChIKey

YBHBUGPAORYSHF-CHCXCHJMSA-N

Compound name

1-[(2R,5S)-5-[(6-tert-butyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione

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]+	449.14720	206.5
[M+Na]+	471.12914	214.6
[M-H]-	447.13264	214.6
[M+NH4]+	466.17374	213.1
[M+K]+	487.10308	215.0
[M+H-H2O]+	431.13718	195.4
[M+HCOO]-	493.13812	223.6
[M+CH3COO]-	507.15377	228.6
[M+Na-2H]-	469.11459	206.3
[M]+	448.13937	211.7
[M]-	448.14047	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.14720

206.5

[M+Na]+

471.12914

214.6

[M-H]-

447.13264

214.6

[M+NH4]+

466.17374

213.1

[M+K]+

487.10308

215.0

[M+H-H2O]+

431.13718

195.4

[M+HCOO]-

493.13812

223.6

[M+CH3COO]-

507.15377

228.6

[M+Na-2H]-

469.11459

206.3

[M]+

448.13937

211.7

[M]-

448.14047

211.7

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

Chembl484209

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe