CID 11425577

1,5-dimethyl (2s)-2-(benzylamino)pentanedioate hydrochloride

Structural Information

Molecular Formula
C14H19NO4
SMILES
COC(=O)CC[C@@H](C(=O)OC)NCC1=CC=CC=C1
InChI
InChI=1S/C14H19NO4/c1-18-13(16)9-8-12(14(17)19-2)15-10-11-6-4-3-5-7-11/h3-7,12,15H,8-10H2,1-2H3/t12-/m0/s1
InChIKey
PNGIIDSKKNKSQH-LBPRGKRZSA-N
Compound name
dimethyl (2S)-2-(benzylamino)pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.1314 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.138676 162.4
[M+Na]+ 288.120618 166.4
[M-H]- 264.124124 165.2
[M+NH4]+ 283.165223 178.1
[M+K]+ 304.094558 165.7
[M+H-H2O]+ 248.128660 155.0
[M+HCOO]- 310.129601 184.6
[M+CH3COO]- 324.145251 198.9
[M+Na-2H]- 286.106066 164.5
[M]+ 265.13085142 165.6
[M]- 265.13194858 165.6
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

No patent data available for this compound.