CID 132155398

Zelquistinel

Structural Information

Molecular Formula
C15H25N3O5
SMILES
C[C@H]([C@@H](C(=O)N)N1C[C@]2(C1=O)CCCN2C(=O)OC(C)(C)C)O
InChI
InChI=1S/C15H25N3O5/c1-9(19)10(11(16)20)17-8-15(12(17)21)6-5-7-18(15)13(22)23-14(2,3)4/h9-10,19H,5-8H2,1-4H3,(H2,16,20)/t9-,10+,15+/m1/s1
InChIKey
ABAPCYNTEPGBNJ-FTGAXOIBSA-N
Compound name
tert-butyl (4S)-2-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

60
Patents

327.1794 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.18668 182.2
[M+Na]+ 350.16862 183.7
[M-H]- 326.17212 182.7
[M+NH4]+ 345.21322 189.4
[M+K]+ 366.14256 186.8
[M+H-H2O]+ 310.17666 171.2
[M+HCOO]- 372.17760 192.6
[M+CH3COO]- 386.19325 210.4
[M+Na-2H]- 348.15407 178.3
[M]+ 327.17885 188.5
[M]- 327.17995 188.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe