PubChemLite - Schembl18078012 (C15H16N6O5)

Structural Information

Molecular Formula

SMILES

CC([C@@H](C(=O)O)NC(=O)N[C@@H](CC#C)C1=NC(=NO1)C2=NC=CN=C2)O

InChI

InChI=1S/C15H16N6O5/c1-3-4-9(18-15(25)19-11(8(2)22)14(23)24)13-20-12(21-26-13)10-7-16-5-6-17-10/h1,5-9,11,22H,4H2,2H3,(H,23,24)(H2,18,19,25)/t8?,9-,11-/m0/s1

InChIKey

DGLNBPSKIUYJIJ-PCFYAGROSA-N

Compound name

(2S)-3-hydroxy-2-[[(1S)-1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)but-3-ynyl]carbamoylamino]butanoic 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]+	361.12551	179.9
[M+Na]+	383.10745	183.9
[M-H]-	359.11095	176.3
[M+NH4]+	378.15205	182.7
[M+K]+	399.08139	182.7
[M+H-H2O]+	343.11549	162.3
[M+HCOO]-	405.11643	188.1
[M+CH3COO]-	419.13208	218.3
[M+Na-2H]-	381.09290	178.3
[M]+	360.11768	173.2
[M]-	360.11878	173.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.12551

179.9

[M+Na]+

383.10745

183.9

[M-H]-

359.11095

176.3

[M+NH4]+

378.15205

182.7

[M+K]+

399.08139

182.7

[M+H-H2O]+

343.11549

162.3

[M+HCOO]-

405.11643

188.1

[M+CH3COO]-

419.13208

218.3

[M+Na-2H]-

381.09290

178.3

[M]+

360.11768

173.2

[M]-

360.11878

173.2

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

Schembl18078012

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe