CID 15954234

Ethyl (e,4s)-4-[[(2r)-2-benzyl-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
C33H34F3N3O5
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=CC=C2)CC(=O)C3=CC=C(N3)C4=CC=CC=C4C(F)(F)F
InChI
InChI=1S/C33H34F3N3O5/c1-2-44-30(41)15-12-24(19-22-16-17-37-31(22)42)38-32(43)23(18-21-8-4-3-5-9-21)20-29(40)28-14-13-27(39-28)25-10-6-7-11-26(25)33(34,35)36/h3-15,22-24,39H,2,16-20H2,1H3,(H,37,42)(H,38,43)/b15-12+/t22-,23+,24+/m0/s1
InChIKey
ZYHNCGLBBBDQBQ-VVBYAVMISA-N
Compound name
ethyl (E,4S)-4-[[(2R)-2-benzyl-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

609.24506 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.25234 241.6
[M+Na]+ 632.23428 239.9
[M-H]- 608.23778 244.3
[M+NH4]+ 627.27888 241.2
[M+K]+ 648.20822 233.8
[M+H-H2O]+ 592.24232 229.1
[M+HCOO]- 654.24326 248.4
[M+CH3COO]- 668.25891 255.9
[M+Na-2H]- 630.21973 230.8
[M]+ 609.24451 235.5
[M]- 609.24561 235.5
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

patents stripe