PubChemLite - Chembl4473963 (C14H22N6O4)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C2=NOC(=N2)[C@H](CC(=O)N)NC(=O)[C@@H]3C[C@@H](CN3)O

InChI

InChI=1S/C14H22N6O4/c15-11(22)6-10(17-12(23)9-5-8(21)7-16-9)13-18-14(19-24-13)20-3-1-2-4-20/h8-10,16,21H,1-7H2,(H2,15,22)(H,17,23)/t8-,9-,10-/m0/s1

InChIKey

SFGGVDXQGJRZAI-GUBZILKMSA-N

Compound name

(2S,4S)-N-[(1S)-3-amino-3-oxo-1-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)propyl]-4-hydroxypyrrolidine-2-carboxamide

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]+	339.17754	175.2
[M+Na]+	361.15948	176.4
[M-H]-	337.16298	178.0
[M+NH4]+	356.20408	184.0
[M+K]+	377.13342	175.9
[M+H-H2O]+	321.16752	165.9
[M+HCOO]-	383.16846	188.2
[M+CH3COO]-	397.18411	207.6
[M+Na-2H]-	359.14493	169.8
[M]+	338.16971	168.7
[M]-	338.17081	168.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.17754

175.2

[M+Na]+

361.15948

176.4

[M-H]-

337.16298

178.0

[M+NH4]+

356.20408

184.0

[M+K]+

377.13342

175.9

[M+H-H2O]+

321.16752

165.9

[M+HCOO]-

383.16846

188.2

[M+CH3COO]-

397.18411

207.6

[M+Na-2H]-

359.14493

169.8

[M]+

338.16971

168.7

[M]-

338.17081

168.7

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

Chembl4473963

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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