PubChemLite - Chembl1160233 (C17H23N4O7PS)

Structural Information

Molecular Formula

SMILES

CC1=C(N(C(=O)NC1=O)COCCNC(=O)CNCP(=O)(O)O)SC2=CC=CC=C2

InChI

InChI=1S/C17H23N4O7PS/c1-12-15(23)20-17(24)21(16(12)30-13-5-3-2-4-6-13)11-28-8-7-19-14(22)9-18-10-29(25,26)27/h2-6,18H,7-11H2,1H3,(H,19,22)(H,20,23,24)(H2,25,26,27)

InChIKey

SDCQAMVHFAAOLE-UHFFFAOYSA-N

Compound name

[[2-[2-[(5-methyl-2,4-dioxo-6-phenylsulfanylpyrimidin-1-yl)methoxy]ethylamino]-2-oxoethyl]amino]methylphosphonic acid

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]+	459.10978	198.3
[M+Na]+	481.09172	201.8
[M-H]-	457.09522	197.0
[M+NH4]+	476.13632	201.8
[M+K]+	497.06566	197.3
[M+H-H2O]+	441.09976	186.3
[M+HCOO]-	503.10070	215.9
[M+CH3COO]-	517.11635	228.4
[M+Na-2H]-	479.07717	197.6
[M]+	458.10195	201.8
[M]-	458.10305	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.10978

198.3

[M+Na]+

481.09172

201.8

[M-H]-

457.09522

197.0

[M+NH4]+

476.13632

201.8

[M+K]+

497.06566

197.3

[M+H-H2O]+

441.09976

186.3

[M+HCOO]-

503.10070

215.9

[M+CH3COO]-

517.11635

228.4

[M+Na-2H]-

479.07717

197.6

[M]+

458.10195

201.8

[M]-

458.10305

201.8

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

Chembl1160233

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe