CID 16218971

(s)-3-amino-4-(2-naphthylamino)-4-oxobutyric acid

Structural Information

Molecular Formula
C14H14N2O3
SMILES
C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C14H14N2O3/c15-12(8-13(17)18)14(19)16-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12H,8,15H2,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKey
YRMVHTZHFWHHIU-LBPRGKRZSA-N
Compound name
(3S)-3-amino-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

4
Patents

258.10043 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.10771 156.8
[M+Na]+ 281.08965 161.8
[M-H]- 257.09315 159.2
[M+NH4]+ 276.13425 172.6
[M+K]+ 297.06359 158.9
[M+H-H2O]+ 241.09769 149.9
[M+HCOO]- 303.09863 177.5
[M+CH3COO]- 317.11428 198.6
[M+Na-2H]- 279.07510 160.6
[M]+ 258.09988 154.3
[M]- 258.10098 154.3
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