CID 493864

Bdbm5001

Structural Information

Molecular Formula
C15H18N2O4
SMILES
CC(=O)N[C@@H]1[C@H](CC(=C[C@H]1OC2=CC=CC=C2)C(=O)O)N
InChI
InChI=1S/C15H18N2O4/c1-9(18)17-14-12(16)7-10(15(19)20)8-13(14)21-11-5-3-2-4-6-11/h2-6,8,12-14H,7,16H2,1H3,(H,17,18)(H,19,20)/t12-,13+,14+/m0/s1
InChIKey
DKWGERBFVMJXSN-BFHYXJOUSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-phenoxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

290.12665 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.13393 165.7
[M+Na]+ 313.11587 170.0
[M-H]- 289.11937 170.3
[M+NH4]+ 308.16047 179.2
[M+K]+ 329.08981 167.6
[M+H-H2O]+ 273.12391 157.9
[M+HCOO]- 335.12485 185.9
[M+CH3COO]- 349.14050 204.5
[M+Na-2H]- 311.10132 166.1
[M]+ 290.12610 162.2
[M]- 290.12720 162.2
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.