CID 15954424

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

Structural Information

Molecular Formula
C29H30F3N3O5
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)CC(=O)C2=CC=C(N2)C3=CC=CC=C3C(F)(F)F
InChI
InChI=1S/C29H30F3N3O5/c1-3-7-18(28(39)34-20(10-13-26(37)40-4-2)16-19-14-15-33-27(19)38)17-25(36)24-12-11-23(35-24)21-8-5-6-9-22(21)29(30,31)32/h1,5-6,8-13,18-20,35H,4,7,14-17H2,2H3,(H,33,38)(H,34,39)/b13-10+/t18-,19+,20-/m1/s1
InChIKey
AASIJQOMIBRVFR-HYNZEADFSA-N
Compound name
ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R)-2-[2-oxo-2-[5-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]ethyl]pent-4-ynoyl]amino]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

557.21375 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.22103 231.7
[M+Na]+ 580.20297 233.7
[M-H]- 556.20647 228.3
[M+NH4]+ 575.24757 232.8
[M+K]+ 596.17691 225.9
[M+H-H2O]+ 540.21101 214.0
[M+HCOO]- 602.21195 233.9
[M+CH3COO]- 616.22760 247.9
[M+Na-2H]- 578.18842 219.6
[M]+ 557.21320 220.2
[M]- 557.21430 220.2
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