CID 5271077

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

Structural Information

Molecular Formula
C18H25N3O4
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)C1=CC=C(C=C1)N(C)C
InChI
InChI=1S/C18H25N3O4/c1-4-25-17(23)12-8-14(7-11-16(19)22)20-18(24)13-5-9-15(10-6-13)21(2)3/h5-6,8-10,12,14H,4,7,11H2,1-3H3,(H2,19,22)(H,20,24)/b12-8+/t14-/m0/s1
InChIKey
VQDDUYQUPAGHAT-BCNIOPEESA-N
Compound name
ethyl (E,4S)-7-amino-4-[[4-(dimethylamino)benzoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

347.1845 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.19178 186.1
[M+Na]+ 370.17372 188.1
[M-H]- 346.17722 189.5
[M+NH4]+ 365.21832 198.2
[M+K]+ 386.14766 187.3
[M+H-H2O]+ 330.18176 177.4
[M+HCOO]- 392.18270 208.2
[M+CH3COO]- 406.19835 224.0
[M+Na-2H]- 368.15917 183.2
[M]+ 347.18395 187.7
[M]- 347.18505 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