CID 75172

2212-75-1

Structural Information

Molecular Formula
C14H20N2O4
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CCCCN)C(=O)O
InChI
InChI=1S/C14H20N2O4/c15-9-5-4-8-12(13(17)18)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
OJTJKAUNOLVMDX-LBPRGKRZSA-N
Compound name
(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

2139
Patents

280.1423 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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