CID 24905399

Asp-4000

Structural Information

Molecular Formula
C12H17N3O2
SMILES
C1C[C@H](N(C1)C(=O)[C@@H]2[C@H]3C[C@@H](N2)[C@@H](C3)O)C#N
InChI
InChI=1S/C12H17N3O2/c13-6-8-2-1-3-15(8)12(17)11-7-4-9(14-11)10(16)5-7/h7-11,14,16H,1-5H2/t7-,8-,9+,10+,11-/m0/s1
InChIKey
FVTNKOGXEQXHHE-DAWVFNFOSA-N
Compound name
(2S)-1-[(1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

235.13208 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.13936 155.4
[M+Na]+ 258.12130 163.5
[M-H]- 234.12480 155.4
[M+NH4]+ 253.16590 173.6
[M+K]+ 274.09524 157.4
[M+H-H2O]+ 218.12934 142.7
[M+HCOO]- 280.13028 166.4
[M+CH3COO]- 294.14593 164.3
[M+Na-2H]- 256.10675 152.3
[M]+ 235.13153 145.4
[M]- 235.13263 145.4
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