CID 15954420

Ethyl (e,4s)-5-[(3s)-2-oxopyrrolidin-3-yl]-4-[[(2s)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1h-pyrrole-2-carbonyl]amino]propanoyl]amino]pent-2-enoate

Structural Information

Molecular Formula
C32H33F3N4O5
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=C(N3)C4=CC=CC=C4C(F)(F)F
InChI
InChI=1S/C32H33F3N4O5/c1-2-44-28(40)15-12-22(19-21-16-17-36-29(21)41)37-31(43)27(18-20-8-4-3-5-9-20)39-30(42)26-14-13-25(38-26)23-10-6-7-11-24(23)32(33,34)35/h3-15,21-22,27,38H,2,16-19H2,1H3,(H,36,41)(H,37,43)(H,39,42)/b15-12+/t21-,22+,27-/m0/s1
InChIKey
XZAJFVMROHORBR-HSVNATETSA-N
Compound name
ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2S)-3-phenyl-2-[[5-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

610.2403 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.24758 238.8
[M+Na]+ 633.22952 236.6
[M-H]- 609.23302 241.8
[M+NH4]+ 628.27412 238.2
[M+K]+ 649.20346 231.2
[M+H-H2O]+ 593.23756 226.3
[M+HCOO]- 655.23850 247.1
[M+CH3COO]- 669.25415 258.0
[M+Na-2H]- 631.21497 229.8
[M]+ 610.23975 231.8
[M]- 610.24085 231.8
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