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]+ 357.15575 183.6
[M+Na]+ 379.13769 187.3
[M-H]- 355.14119 184.0
[M+NH4]+ 374.18229 193.1
[M+K]+ 395.11163 184.2
[M+H-H2O]+ 339.14573 174.0
[M+HCOO]- 401.14667 201.4
[M+CH3COO]- 415.16232 218.6
[M+Na-2H]- 377.12314 185.4
[M]+ 356.14792 184.6
[M]- 356.14902 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