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

1883
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

literature stripe

Patent stripe

patents stripe