CID 480256

Bdbm4981

Structural Information

Molecular Formula
C10H16N2O4
SMILES
CC(=O)N[C@@H]1[C@H](CC(=C[C@H]1OC)C(=O)O)N
InChI
InChI=1S/C10H16N2O4/c1-5(13)12-9-7(11)3-6(10(14)15)4-8(9)16-2/h4,7-9H,3,11H2,1-2H3,(H,12,13)(H,14,15)/t7-,8+,9+/m0/s1
InChIKey
MMVFSYQYYBURNA-DJLDLDEBSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-methoxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

228.11101 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.11829 149.8
[M+Na]+ 251.10023 155.1
[M-H]- 227.10373 151.5
[M+NH4]+ 246.14483 166.4
[M+K]+ 267.07417 154.3
[M+H-H2O]+ 211.10827 143.6
[M+HCOO]- 273.10921 170.1
[M+CH3COO]- 287.12486 193.6
[M+Na-2H]- 249.08568 150.0
[M]+ 228.11046 146.9
[M]- 228.11156 146.9
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