CID 6324635

Ly339434

Structural Information

Molecular Formula
C18H19NO4
SMILES
C1=CC=C2C=C(C=CC2=C1)/C=C/C[C@H](C[C@@H](C(=O)O)N)C(=O)O
InChI
InChI=1S/C18H19NO4/c19-16(18(22)23)11-15(17(20)21)7-3-4-12-8-9-13-5-1-2-6-14(13)10-12/h1-6,8-10,15-16H,7,11,19H2,(H,20,21)(H,22,23)/b4-3+/t15-,16+/m1/s1
InChIKey
KNAYYBRIBNEIAL-WNEUIUNWSA-N
Compound name
(2S,4R)-2-amino-4-[(E)-3-naphthalen-2-ylprop-2-enyl]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

7
Patents

313.1314 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13868 173.5
[M+Na]+ 336.12062 182.0
[M+NH4]+ 331.16522 178.5
[M+K]+ 352.09456 177.9
[M-H]- 312.12412 173.2
[M+Na-2H]- 334.10607 175.7
[M]+ 313.13085 174.1
[M]- 313.13195 174.1
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