PubChemLite - N-(5-((diphenylphosphoryl)methyl)-4-(4-fluorophenyl)-6-isopropylpyrimidin-2-yl)-n-methylmethanesulfonamide (C28H29FN3O3PS)

Structural Information

Molecular Formula

SMILES

CC(C)C1=NC(=NC(=C1CP(=O)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=C(C=C4)F)N(C)S(=O)(=O)C

InChI

InChI=1S/C28H29FN3O3PS/c1-20(2)26-25(19-36(33,23-11-7-5-8-12-23)24-13-9-6-10-14-24)27(21-15-17-22(29)18-16-21)31-28(30-26)32(3)37(4,34)35/h5-18,20H,19H2,1-4H3

InChIKey

CVRDGWDBQZPJJI-UHFFFAOYSA-N

Compound name

N-[5-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

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]+	538.17238	226.2
[M+Na]+	560.15432	231.0
[M-H]-	536.15782	234.6
[M+NH4]+	555.19892	228.7
[M+K]+	576.12826	225.4
[M+H-H2O]+	520.16236	210.1
[M+HCOO]-	582.16330	242.7
[M+CH3COO]-	596.17895	251.6
[M+Na-2H]-	558.13977	224.0
[M]+	537.16455	228.8
[M]-	537.16565	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.17238

226.2

[M+Na]+

560.15432

231.0

[M-H]-

536.15782

234.6

[M+NH4]+

555.19892

228.7

[M+K]+

576.12826

225.4

[M+H-H2O]+

520.16236

210.1

[M+HCOO]-

582.16330

242.7

[M+CH3COO]-

596.17895

251.6

[M+Na-2H]-

558.13977

224.0

[M]+

537.16455

228.8

[M]-

537.16565

228.8

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

N-(5-((diphenylphosphoryl)methyl)-4-(4-fluorophenyl)-6-isopropylpyrimidin-2-yl)-n-methylmethanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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