PubChemLite - Gs 3857 (C19H24N3O7P)

Structural Information

Molecular Formula

SMILES

CCCCOC(=O)C1=CC=CC=C1OP2(=O)CO[C@H](CO2)CN3C=CC(=NC3=O)N

InChI

InChI=1S/C19H24N3O7P/c1-2-3-10-26-18(23)15-6-4-5-7-16(15)29-30(25)13-27-14(12-28-30)11-22-9-8-17(20)21-19(22)24/h4-9,14H,2-3,10-13H2,1H3,(H2,20,21,24)/t14-,30?/m0/s1

InChIKey

BTUDYMZUFKDIFZ-FHEMDEPNSA-N

Compound name

butyl 2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]oxy]benzoate

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]+	438.14248	202.3
[M+Na]+	460.12442	207.2
[M-H]-	436.12792	208.5
[M+NH4]+	455.16902	207.2
[M+K]+	476.09836	207.7
[M+H-H2O]+	420.13246	188.3
[M+HCOO]-	482.13340	223.3
[M+CH3COO]-	496.14905	229.1
[M+Na-2H]-	458.10987	201.6
[M]+	437.13465	206.1
[M]-	437.13575	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.14248

202.3

[M+Na]+

460.12442

207.2

[M-H]-

436.12792

208.5

[M+NH4]+

455.16902

207.2

[M+K]+

476.09836

207.7

[M+H-H2O]+

420.13246

188.3

[M+HCOO]-

482.13340

223.3

[M+CH3COO]-

496.14905

229.1

[M+Na-2H]-

458.10987

201.6

[M]+

437.13465

206.1

[M]-

437.13575

206.1

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

Gs 3857

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe