Ly309887 (C19H23N5O6S)

Structural Information

Molecular Formula

SMILES

C1[C@H](CNC2=C1C(=O)NC(=N2)N)CCC3=CC=C(S3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C19H23N5O6S/c20-19-23-15-11(16(27)24-19)7-9(8-21-15)1-2-10-3-5-13(31-10)17(28)22-12(18(29)30)4-6-14(25)26/h3,5,9,12H,1-2,4,6-8H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t9-,12+/m1/s1

InChIKey

GQCXGHHHNACOGE-SKDRFNHKSA-N

Compound name

(2S)-2-[[5-[2-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]thiophene-2-carbonyl]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]+	450.144176	197.7
[M+Na]+	472.126118	199.7
[M-H]-	448.129624	195.2
[M+NH4]+	467.170723	201.5
[M+K]+	488.100058	194.7
[M+H-H2O]+	432.134160	190.2
[M+HCOO]-	494.135101	202.5
[M+CH3COO]-	508.150751	226.8
[M+Na-2H]-	470.111566	193.8
[M]+	449.13635142	194.8
[M]-	449.13744858	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.144176

197.7

[M+Na]+

472.126118

199.7

[M-H]-

448.129624

195.2

[M+NH4]+

467.170723

201.5

[M+K]+

488.100058

194.7

[M+H-H2O]+

432.134160

190.2

[M+HCOO]-

494.135101

202.5

[M+CH3COO]-

508.150751

226.8

[M+Na-2H]-

470.111566

193.8

[M]+

449.13635142

194.8

[M]-

449.13744858

194.8

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

Ly309887

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe