CID 493865

Bdbm5002

Structural Information

Molecular Formula
C16H20N2O4
SMILES
CC(=O)N[C@@H]1[C@H](CC(=C[C@H]1OCC2=CC=CC=C2)C(=O)O)N
InChI
InChI=1S/C16H20N2O4/c1-10(19)18-15-13(17)7-12(16(20)21)8-14(15)22-9-11-5-3-2-4-6-11/h2-6,8,13-15H,7,9,17H2,1H3,(H,18,19)(H,20,21)/t13-,14+,15+/m0/s1
InChIKey
FBEKRJIKDMARPJ-RRFJBIMHSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-phenylmethoxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

304.1423 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.14958 170.1
[M+Na]+ 327.13152 174.1
[M-H]- 303.13502 174.5
[M+NH4]+ 322.17612 183.1
[M+K]+ 343.10546 171.4
[M+H-H2O]+ 287.13956 162.1
[M+HCOO]- 349.14050 190.0
[M+CH3COO]- 363.15615 207.5
[M+Na-2H]- 325.11697 170.1
[M]+ 304.14175 167.0
[M]- 304.14285 167.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.