PubChemLite - Lometrexol (C21H25N5O6)

Structural Information

Molecular Formula

SMILES

C1[C@H](CNC2=C1C(=O)NC(=N2)N)CCC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m1/s1

InChIKey

ZUQBAQVRAURMCL-DOMZBBRYSA-N

Compound name

(2S)-2-[[4-[2-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]benzoyl]amino]pentanedioic 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]+	444.18776	200.6
[M+Na]+	466.16970	206.6
[M+NH4]+	461.21430	200.9
[M+K]+	482.14364	205.7
[M-H]-	442.17320	198.6
[M+Na-2H]-	464.15515	200.3
[M]+	443.17993	199.8
[M]-	443.18103	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.18776

200.6

[M+Na]+

466.16970

206.6

[M+NH4]+

461.21430

200.9

[M+K]+

482.14364

205.7

[M-H]-

442.17320

198.6

[M+Na-2H]-

464.15515

200.3

[M]+

443.17993

199.8

[M]-

443.18103

199.8

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

Lometrexol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe