PubChemLite - Schembl18078725 (C14H17N7O6)

Structural Information

Molecular Formula

SMILES

CC([C@@H](C(=O)O)NC(=O)N[C@@H](CC(=O)N)C1=NN=C(O1)C2=NC=CN=C2)O

InChI

InChI=1S/C14H17N7O6/c1-6(22)10(13(24)25)19-14(26)18-7(4-9(15)23)11-20-21-12(27-11)8-5-16-2-3-17-8/h2-3,5-7,10,22H,4H2,1H3,(H2,15,23)(H,24,25)(H2,18,19,26)/t6?,7-,10-/m0/s1

InChIKey

FQAXMNWDINGSGZ-MXMVMAASSA-N

Compound name

(2S)-2-[[(1S)-3-amino-3-oxo-1-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)propyl]carbamoylamino]-3-hydroxybutanoic 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]+	380.13130	182.3
[M+Na]+	402.11324	184.3
[M-H]-	378.11674	182.4
[M+NH4]+	397.15784	185.4
[M+K]+	418.08718	184.8
[M+H-H2O]+	362.12128	171.8
[M+HCOO]-	424.12222	196.8
[M+CH3COO]-	438.13787	220.4
[M+Na-2H]-	400.09869	182.0
[M]+	379.12347	181.0
[M]-	379.12457	181.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

380.13130

182.3

[M+Na]+

402.11324

184.3

[M-H]-

378.11674

182.4

[M+NH4]+

397.15784

185.4

[M+K]+

418.08718

184.8

[M+H-H2O]+

362.12128

171.8

[M+HCOO]-

424.12222

196.8

[M+CH3COO]-

438.13787

220.4

[M+Na-2H]-

400.09869

182.0

[M]+

379.12347

181.0

[M]-

379.12457

181.0

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

Schembl18078725

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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