CID 15954425

Ethyl (2e,4s)-4-[((2r)-2-ethyl-4-oxo-4-{5-[2-(trifluoromethyl)phenyl]-1h-pyrrol-2-yl}butanoyl)amino]-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate

Structural Information

Molecular Formula
C28H32F3N3O5
SMILES
CC[C@H](CC(=O)C1=CC=C(N1)C2=CC=CC=C2C(F)(F)F)C(=O)N[C@@H](C[C@@H]3CCNC3=O)/C=C/C(=O)OCC
InChI
InChI=1S/C28H32F3N3O5/c1-3-17(27(38)33-19(9-12-25(36)39-4-2)15-18-13-14-32-26(18)37)16-24(35)23-11-10-22(34-23)20-7-5-6-8-21(20)28(29,30)31/h5-12,17-19,34H,3-4,13-16H2,1-2H3,(H,32,37)(H,33,38)/b12-9+/t17-,18+,19-/m1/s1
InChIKey
GBNUXKFEOKMPCW-UCEPKYCKSA-N
Compound name
ethyl (E,4S)-4-[[(2R)-2-ethyl-4-oxo-4-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

547.22943 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.23671 228.1
[M+Na]+ 570.21865 227.9
[M-H]- 546.22215 228.0
[M+NH4]+ 565.26325 231.1
[M+K]+ 586.19259 222.7
[M+H-H2O]+ 530.22669 217.0
[M+HCOO]- 592.22763 235.5
[M+CH3COO]- 606.24328 245.5
[M+Na-2H]- 568.20410 217.5
[M]+ 547.22888 222.8
[M]- 547.22998 222.8
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