PubChemLite - 1-[(2r,5s)-5-[(6,8-ditert-butyl-2-oxo-4h-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione (C25H33N2O7P)

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)C(C)(C)C

InChI

InChI=1S/C25H33N2O7P/c1-15-12-27(23(29)26-22(15)28)20-9-8-18(33-20)14-32-35(30)31-13-16-10-17(24(2,3)4)11-19(21(16)34-35)25(5,6)7/h8-12,18,20H,13-14H2,1-7H3,(H,26,28,29)/t18-,20+,35?/m0/s1

InChIKey

JSFVVKYKNXUHIP-LKERSIHASA-N

Compound name

1-[(2R,5S)-5-[(6,8-ditert-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]+	505.20983	224.4
[M+Na]+	527.19177	231.8
[M-H]-	503.19527	232.5
[M+NH4]+	522.23637	229.0
[M+K]+	543.16571	232.4
[M+H-H2O]+	487.19981	213.8
[M+HCOO]-	549.20075	238.4
[M+CH3COO]-	563.21640	241.5
[M+Na-2H]-	525.17722	223.6
[M]+	504.20200	230.7
[M]-	504.20310	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.20983

224.4

[M+Na]+

527.19177

231.8

[M-H]-

503.19527

232.5

[M+NH4]+

522.23637

229.0

[M+K]+

543.16571

232.4

[M+H-H2O]+

487.19981

213.8

[M+HCOO]-

549.20075

238.4

[M+CH3COO]-

563.21640

241.5

[M+Na-2H]-

525.17722

223.6

[M]+

504.20200

230.7

[M]-

504.20310

230.7

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

1-[(2r,5s)-5-[(6,8-ditert-butyl-2-oxo-4h-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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