PubChemLite - Azetirelin (C15H20N6O4)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CC(=O)N3)C(=O)N

InChI

InChI=1S/C15H20N6O4/c16-13(23)11-2-1-3-21(11)15(25)10(4-8-6-17-7-18-8)20-14(24)9-5-12(22)19-9/h6-7,9-11H,1-5H2,(H2,16,23)(H,17,18)(H,19,22)(H,20,24)/t9-,10-,11-/m0/s1

InChIKey

WBGUMUGCONUXFK-DCAQKATOSA-N

Compound name

(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-4-oxoazetidine-2-carbonyl]amino]propanoyl]pyrrolidine-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]+	349.16188	185.0
[M+Na]+	371.14382	183.8
[M-H]-	347.14732	186.0
[M+NH4]+	366.18842	186.0
[M+K]+	387.11776	184.8
[M+H-H2O]+	331.15186	168.8
[M+HCOO]-	393.15280	196.1
[M+CH3COO]-	407.16845	212.9
[M+Na-2H]-	369.12927	178.0
[M]+	348.15405	185.5
[M]-	348.15515	185.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.16188

185.0

[M+Na]+

371.14382

183.8

[M-H]-

347.14732

186.0

[M+NH4]+

366.18842

186.0

[M+K]+

387.11776

184.8

[M+H-H2O]+

331.15186

168.8

[M+HCOO]-

393.15280

196.1

[M+CH3COO]-

407.16845

212.9

[M+Na-2H]-

369.12927

178.0

[M]+

348.15405

185.5

[M]-

348.15515

185.5

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

Azetirelin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe