PubChemLite - 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]+	450.14418	197.7
[M+Na]+	472.12612	199.7
[M-H]-	448.12962	195.2
[M+NH4]+	467.17072	201.5
[M+K]+	488.10006	194.7
[M+H-H2O]+	432.13416	190.2
[M+HCOO]-	494.13510	202.5
[M+CH3COO]-	508.15075	226.8
[M+Na-2H]-	470.11157	193.8
[M]+	449.13635	194.8
[M]-	449.13745	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.14418

197.7

[M+Na]+

472.12612

199.7

[M-H]-

448.12962

195.2

[M+NH4]+

467.17072

201.5

[M+K]+

488.10006

194.7

[M+H-H2O]+

432.13416

190.2

[M+HCOO]-

494.13510

202.5

[M+CH3COO]-

508.15075

226.8

[M+Na-2H]-

470.11157

193.8

[M]+

449.13635

194.8

[M]-

449.13745

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