CID 65841

Azetirelin

Structural Information

Molecular Formula
C15H20N6O4
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

compound 2d structure
1
Annotation Hits

47
References

215
Patents

348.1546 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.16188 187.1
[M+Na]+ 371.14382 185.4
[M+NH4]+ 366.18842 184.4
[M+K]+ 387.11776 190.7
[M-H]- 347.14732 182.1
[M+Na-2H]- 369.12927 183.6
[M]+ 348.15405 183.0
[M]- 348.15515 183.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe