CID 6478311

Ethyl (e,4s)-7-amino-4-(benzyloxycarbonylamino)-7-oxo-hept-2-enoate

Structural Information

Molecular Formula
C17H22N2O5
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C17H22N2O5/c1-2-23-16(21)11-9-14(8-10-15(18)20)19-17(22)24-12-13-6-4-3-5-7-13/h3-7,9,11,14H,2,8,10,12H2,1H3,(H2,18,20)(H,19,22)/b11-9+/t14-/m0/s1
InChIKey
BIQVHQKOOOFUEK-MARXPDLDSA-N
Compound name
ethyl (E,4S)-7-amino-7-oxo-4-(phenylmethoxycarbonylamino)hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

334.15286 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.16014 180.7
[M+Na]+ 357.14208 182.8
[M-H]- 333.14558 182.4
[M+NH4]+ 352.18668 192.7
[M+K]+ 373.11602 181.2
[M+H-H2O]+ 317.15012 172.3
[M+HCOO]- 379.15106 201.9
[M+CH3COO]- 393.16671 212.7
[M+Na-2H]- 355.12753 179.4
[M]+ 334.15231 182.3
[M]- 334.15341 182.3
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.