CID 5271080

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

Structural Information

Molecular Formula
C18H21BrN2O4
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)/C=C/C1=CC(=CC=C1)Br
InChI
InChI=1S/C18H21BrN2O4/c1-2-25-18(24)11-8-15(7-9-16(20)22)21-17(23)10-6-13-4-3-5-14(19)12-13/h3-6,8,10-12,15H,2,7,9H2,1H3,(H2,20,22)(H,21,23)/b10-6+,11-8+/t15-/m0/s1
InChIKey
TZVLAYOFZHQLLS-AOLLTCKZSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

408.06848 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.07576 189.2
[M+Na]+ 431.05770 194.8
[M-H]- 407.06120 193.2
[M+NH4]+ 426.10230 202.1
[M+K]+ 447.03164 182.1
[M+H-H2O]+ 391.06574 185.6
[M+HCOO]- 453.06668 207.1
[M+CH3COO]- 467.08233 221.6
[M+Na-2H]- 429.04315 187.6
[M]+ 408.06793 207.4
[M]- 408.06903 207.4
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