CID 24768560

(2s)-2-amino-5-oxo-5-[(4-phenylmethoxyphenyl)amino]pentanoic acid

Structural Information

Molecular Formula
C18H20N2O4
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C18H20N2O4/c19-16(18(22)23)10-11-17(21)20-14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16H,10-12,19H2,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKey
BYSBXIPCDJNEBG-INIZCTEOSA-N
Compound name
(2S)-2-amino-5-oxo-5-(4-phenylmethoxyanilino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

328.1423 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.149576 177.2
[M+Na]+ 351.131518 180.0
[M-H]- 327.135024 181.2
[M+NH4]+ 346.176123 188.5
[M+K]+ 367.105458 177.0
[M+H-H2O]+ 311.139560 168.3
[M+HCOO]- 373.140501 198.2
[M+CH3COO]- 387.156151 211.0
[M+Na-2H]- 349.116966 178.1
[M]+ 328.14175142 176.0
[M]- 328.14284858 176.0
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