CID 5271076

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

Structural Information

Molecular Formula
C18H20N2O4S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)C1=CC2=CC=CC=C2S1
InChI
InChI=1S/C18H20N2O4S/c1-2-24-17(22)10-8-13(7-9-16(19)21)20-18(23)15-11-12-5-3-4-6-14(12)25-15/h3-6,8,10-11,13H,2,7,9H2,1H3,(H2,19,21)(H,20,23)/b10-8+/t13-/m0/s1
InChIKey
VWICLJUYDGXYGY-FROQITRMSA-N
Compound name
ethyl (E,4S)-7-amino-4-(1-benzothiophene-2-carbonylamino)-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

360.11438 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.12166 187.0
[M+Na]+ 383.10360 191.4
[M-H]- 359.10710 190.3
[M+NH4]+ 378.14820 201.5
[M+K]+ 399.07754 187.5
[M+H-H2O]+ 343.11164 179.7
[M+HCOO]- 405.11258 204.0
[M+CH3COO]- 419.12823 216.1
[M+Na-2H]- 381.08905 184.8
[M]+ 360.11383 191.4
[M]- 360.11493 191.4
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

patents stripe