CID 5271078

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

Structural Information

Molecular Formula
C18H20N4O4
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)C1=NC2=CC=CC=C2N=C1
InChI
InChI=1S/C18H20N4O4/c1-2-26-17(24)10-8-12(7-9-16(19)23)21-18(25)15-11-20-13-5-3-4-6-14(13)22-15/h3-6,8,10-12H,2,7,9H2,1H3,(H2,19,23)(H,21,25)/b10-8+/t12-/m0/s1
InChIKey
SYIKPZJJTCBBDE-OANVXVOSSA-N
Compound name
ethyl (E,4S)-7-amino-7-oxo-4-(quinoxaline-2-carbonylamino)hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

356.14847 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.155746 183.6
[M+Na]+ 379.137688 187.3
[M-H]- 355.141194 184.0
[M+NH4]+ 374.182293 193.1
[M+K]+ 395.111628 184.2
[M+H-H2O]+ 339.145730 174.0
[M+HCOO]- 401.146671 201.4
[M+CH3COO]- 415.162321 218.6
[M+Na-2H]- 377.123136 185.4
[M]+ 356.14792142 184.6
[M]- 356.14901858 184.6
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

patents stripe