CID 10282441

5-chloro-n-[1-[(1s)-1-[(4-fluorophenyl)methyl]-2-oxo-2-[[(1s,2e)-1-[[(3s)-2-oxopyrrolidin-3-yl]methyl]-2-(2-oxotetrahydrofuran-3-ylidene)ethyl]amino]ethyl]-2-oxo-3-pyridyl]isoxazole-3-carboxamide

Structural Information

Molecular Formula
C29H27ClFN5O7
SMILES
C1CNC(=O)[C@@H]1C[C@@H](/C=C/2\CCOC2=O)NC(=O)[C@H](CC3=CC=C(C=C3)F)N4C=CC=C(C4=O)NC(=O)C5=NOC(=C5)Cl
InChI
InChI=1S/C29H27ClFN5O7/c30-24-15-22(35-43-24)26(38)34-21-2-1-10-36(28(21)40)23(12-16-3-5-19(31)6-4-16)27(39)33-20(13-17-7-9-32-25(17)37)14-18-8-11-42-29(18)41/h1-6,10,14-15,17,20,23H,7-9,11-13H2,(H,32,37)(H,33,39)(H,34,38)/b18-14+/t17-,20-,23-/m0/s1
InChIKey
QQUNWQRKMTTZOH-VNMIEYEWSA-N
Compound name
5-chloro-N-[1-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(1E,2S)-1-(2-oxooxolan-3-ylidene)-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-2-oxopyridin-3-yl]-1,2-oxazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

611.1583 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.16558 237.7
[M+Na]+ 634.14752 239.1
[M-H]- 610.15102 249.5
[M+NH4]+ 629.19212 236.6
[M+K]+ 650.12146 236.3
[M+H-H2O]+ 594.15556 228.0
[M+HCOO]- 656.15650 245.0
[M+CH3COO]- 670.17215 258.7
[M+Na-2H]- 632.13297 226.9
[M]+ 611.15775 238.1
[M]- 611.15885 238.1
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