CID 506111

Bdbm5253

Structural Information

Molecular Formula
C15H25N3O3
SMILES
CC(=O)N[C@@H]1[C@H](CC(=C[C@H]1N2CCCCCC2)C(=O)O)N
InChI
InChI=1S/C15H25N3O3/c1-10(19)17-14-12(16)8-11(15(20)21)9-13(14)18-6-4-2-3-5-7-18/h9,12-14H,2-8,16H2,1H3,(H,17,19)(H,20,21)/t12-,13+,14+/m0/s1
InChIKey
ATFBWSUHEBLLLQ-BFHYXJOUSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-(azepan-1-yl)cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

295.1896 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.19688 168.7
[M+Na]+ 318.17882 168.9
[M-H]- 294.18232 172.1
[M+NH4]+ 313.22342 179.8
[M+K]+ 334.15276 171.9
[M+H-H2O]+ 278.18686 160.3
[M+HCOO]- 340.18780 182.7
[M+CH3COO]- 354.20345 206.4
[M+Na-2H]- 316.16427 166.3
[M]+ 295.18905 157.4
[M]- 295.19015 157.4
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

No patent data available for this compound.