CID 5271085

Ethyl (e,4s)-7-amino-4-[(3,4-dichlorobenzoyl)amino]-7-oxo-hept-2-enoate

Structural Information

Molecular Formula
C16H18Cl2N2O4
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)C1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C16H18Cl2N2O4/c1-2-24-15(22)8-5-11(4-7-14(19)21)20-16(23)10-3-6-12(17)13(18)9-10/h3,5-6,8-9,11H,2,4,7H2,1H3,(H2,19,21)(H,20,23)/b8-5+/t11-/m0/s1
InChIKey
VBEGKQQIPREHOR-BWNDKRECSA-N
Compound name
ethyl (E,4S)-7-amino-4-[(3,4-dichlorobenzoyl)amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

372.06436 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.07164 183.2
[M+Na]+ 395.05358 189.0
[M-H]- 371.05708 185.5
[M+NH4]+ 390.09818 196.0
[M+K]+ 411.02752 183.7
[M+H-H2O]+ 355.06162 178.1
[M+HCOO]- 417.06256 195.4
[M+CH3COO]- 431.07821 218.4
[M+Na-2H]- 393.03903 180.3
[M]+ 372.06381 187.7
[M]- 372.06491 187.7
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