CID 1715626

1155-64-2

Structural Information

Molecular Formula

C₁₄H₂₀N₂O₄

SMILES

C1=CC=C(C=C1)COC(=O)NCCCC[C@@H](C(=O)O)N

InChI

InChI=1S/C14H20N2O4/c15-12(13(17)18)8-4-5-9-16-14(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H,16,19)(H,17,18)/t12-/m0/s1

InChIKey

CKGCFBNYQJDIGS-LBPRGKRZSA-N

Compound name

(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 10
References: 943
Patents: 280.1423 Da
Monoisotopic Mass: -1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	281.149576	166.4
[M+Na]+	303.131518	169.0
[M-H]-	279.135024	167.1
[M+NH4]+	298.176123	180.0
[M+K]+	319.105458	167.2
[M+H-H2O]+	263.139560	158.6
[M+HCOO]-	325.140501	187.4
[M+CH3COO]-	339.156151	201.2
[M+Na-2H]-	301.116966	167.2
[M]+	280.14175142	165.8
[M]-	280.14284858	165.8

Literature stripe

literature stripe

Patent stripe

patents stripe