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]+ 361.121656 187.0
[M+Na]+ 383.103598 191.4
[M-H]- 359.107104 190.3
[M+NH4]+ 378.148203 201.5
[M+K]+ 399.077538 187.5
[M+H-H2O]+ 343.111640 179.7
[M+HCOO]- 405.112581 204.0
[M+CH3COO]- 419.128231 216.1
[M+Na-2H]- 381.089046 184.8
[M]+ 360.11383142 191.4
[M]- 360.11492858 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