CID 505918

Chembl54806

Structural Information

Molecular Formula
C11H18N2O5
SMILES
CC(=O)N[C@@H]1[C@H](CC(=C[C@H]1OCOC)C(=O)O)N
InChI
InChI=1S/C11H18N2O5/c1-6(14)13-10-8(12)3-7(11(15)16)4-9(10)18-5-17-2/h4,8-10H,3,5,12H2,1-2H3,(H,13,14)(H,15,16)/t8-,9+,10+/m0/s1
InChIKey
QQJHJEFLKIICMG-IVZWLZJFSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-(methoxymethoxy)cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

258.12158 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.12886 156.4
[M+Na]+ 281.11080 161.2
[M-H]- 257.11430 157.9
[M+NH4]+ 276.15540 171.7
[M+K]+ 297.08474 160.7
[M+H-H2O]+ 241.11884 149.8
[M+HCOO]- 303.11978 176.7
[M+CH3COO]- 317.13543 198.9
[M+Na-2H]- 279.09625 156.3
[M]+ 258.12103 155.4
[M]- 258.12213 155.4
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