CID 15955753

5-methyl-2,3-dihydro-isoxazole-3-carboxylic acid [4-[3-carbamoyl-1-(2-oxo-dihydro-furan-3-ylidenemethyl)-propylcarbamoyl]-5-(4-fluoro-phenyl)-1-isopropyl-2-oxo-pentyl]-amide

Structural Information

Molecular Formula
C29H37FN4O7
SMILES
CC1=CC(NO1)C(=O)N[C@@H](C(C)C)C(=O)C[C@@H](CC2=CC=C(C=C2)F)C(=O)N[C@@H](CCC(=O)N)/C=C/3\CCOC3=O
InChI
InChI=1S/C29H37FN4O7/c1-16(2)26(33-28(38)23-12-17(3)41-34-23)24(35)15-20(13-18-4-6-21(30)7-5-18)27(37)32-22(8-9-25(31)36)14-19-10-11-40-29(19)39/h4-7,12,14,16,20,22-23,26,34H,8-11,13,15H2,1-3H3,(H2,31,36)(H,32,37)(H,33,38)/b19-14+/t20-,22+,23?,26+/m1/s1
InChIKey
WRMQZPPBOQGMLX-QMFVIZSZSA-N
Compound name
N-[(3S,6R)-7-[[(1E,2S)-5-amino-5-oxo-1-(2-oxooxolan-3-ylidene)pentan-2-yl]amino]-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxoheptan-3-yl]-5-methyl-2,3-dihydro-1,2-oxazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.26465 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.27193 241.9
[M+Na]+ 595.25387 237.6
[M-H]- 571.25737 247.1
[M+NH4]+ 590.29847 241.6
[M+K]+ 611.22781 238.1
[M+H-H2O]+ 555.26191 232.6
[M+HCOO]- 617.26285 251.0
[M+CH3COO]- 631.27850 262.0
[M+Na-2H]- 593.23932 228.8
[M]+ 572.26410 238.7
[M]- 572.26520 238.7
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

No patent data available for this compound.