CID 15954427

Ethyl (2e,4s)-7-amino-4-[((2r)-2-benzyl-4-oxo-4-{5-[2-(trifluoromethyl)phenyl]-1h-pyrrol-2-yl}butanoyl)amino]-7-oxohept-2-enoate

Structural Information

Molecular Formula
C31H32F3N3O5
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)CC(=O)C2=CC=C(N2)C3=CC=CC=C3C(F)(F)F
InChI
InChI=1S/C31H32F3N3O5/c1-2-42-29(40)17-13-22(12-16-28(35)39)36-30(41)21(18-20-8-4-3-5-9-20)19-27(38)26-15-14-25(37-26)23-10-6-7-11-24(23)31(32,33)34/h3-11,13-15,17,21-22,37H,2,12,16,18-19H2,1H3,(H2,35,39)(H,36,41)/b17-13+/t21-,22+/m1/s1
InChIKey
AWUNEXJIOXXMDF-UENYVFPPSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2R)-2-benzyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

583.22943 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.23671 238.4
[M+Na]+ 606.21865 237.4
[M-H]- 582.22215 239.7
[M+NH4]+ 601.26325 238.9
[M+K]+ 622.19259 232.4
[M+H-H2O]+ 566.22669 225.6
[M+HCOO]- 628.22763 248.9
[M+CH3COO]- 642.24328 257.5
[M+Na-2H]- 604.20410 229.8
[M]+ 583.22888 234.5
[M]- 583.22998 234.5
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

No patent data available for this compound.