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]+ 291.133926 165.7
[M+Na]+ 313.115868 170.0
[M-H]- 289.119374 170.3
[M+NH4]+ 308.160473 179.2
[M+K]+ 329.089808 167.6
[M+H-H2O]+ 273.123910 157.9
[M+HCOO]- 335.124851 185.9
[M+CH3COO]- 349.140501 204.5
[M+Na-2H]- 311.101316 166.1
[M]+ 290.12610142 162.2
[M]- 290.12719858 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.