CID 506114

Chembl22349

Structural Information

Molecular Formula
C16H27N3O3
SMILES
CCC1(CN(C1)[C@@H]2C=C(C[C@@H]([C@H]2NC(=O)C)N)C(=O)O)CC
InChI
InChI=1S/C16H27N3O3/c1-4-16(5-2)8-19(9-16)13-7-11(15(21)22)6-12(17)14(13)18-10(3)20/h7,12-14H,4-6,8-9,17H2,1-3H3,(H,18,20)(H,21,22)/t12-,13+,14+/m0/s1
InChIKey
PEDKXOUMPSDOSW-BFHYXJOUSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-(3,3-diethylazetidin-1-yl)cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.20523 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.21251 181.9
[M+Na]+ 332.19445 184.0
[M-H]- 308.19795 184.4
[M+NH4]+ 327.23905 189.2
[M+K]+ 348.16839 185.0
[M+H-H2O]+ 292.20249 169.1
[M+HCOO]- 354.20343 196.4
[M+CH3COO]- 368.21908 213.6
[M+Na-2H]- 330.17990 178.5
[M]+ 309.20468 186.5
[M]- 309.20578 186.5
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

No patent data available for this compound.