CID 3037947

(s)-dibenzyl 2-aminopentanedioate hydrochloride

Structural Information

Molecular Formula
C19H21NO4
SMILES
C1=CC=C(C=C1)COC(=O)CC[C@@H](C(=O)OCC2=CC=CC=C2)N
InChI
InChI=1S/C19H21NO4/c20-17(19(22)24-14-16-9-5-2-6-10-16)11-12-18(21)23-13-15-7-3-1-4-8-15/h1-10,17H,11-14,20H2/t17-/m0/s1
InChIKey
DHQUQYYPAWHGAR-KRWDZBQOSA-N
Compound name
dibenzyl (2S)-2-aminopentanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

1887
Patents

327.14706 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.15434 179.1
[M+Na]+ 350.13628 182.0
[M-H]- 326.13978 184.1
[M+NH4]+ 345.18088 191.4
[M+K]+ 366.11022 179.4
[M+H-H2O]+ 310.14432 170.0
[M+HCOO]- 372.14526 200.4
[M+CH3COO]- 386.16091 209.1
[M+Na-2H]- 348.12173 180.2
[M]+ 327.14651 180.4
[M]- 327.14761 180.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.