CID 164706

(4s)-4-amino-5-(2-naphthalenylamino)-5-oxopentanoic acid

Structural Information

Molecular Formula
C15H16N2O3
SMILES
C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C15H16N2O3/c16-13(7-8-14(18)19)15(20)17-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8,16H2,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKey
KRHKZHQADOKBFO-ZDUSSCGKSA-N
Compound name
(4S)-4-amino-5-(naphthalen-2-ylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

15
Patents

272.1161 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.12338 161.4
[M+Na]+ 295.10532 165.9
[M-H]- 271.10882 163.6
[M+NH4]+ 290.14992 176.6
[M+K]+ 311.07926 162.8
[M+H-H2O]+ 255.11336 154.3
[M+HCOO]- 317.11430 181.7
[M+CH3COO]- 331.12995 201.6
[M+Na-2H]- 293.09077 164.7
[M]+ 272.11555 159.2
[M]- 272.11665 159.2
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

patents stripe