CID 5273387

4-[(3r,5r)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-5-[[(1r,2s)-1-carboxy-2-vinyl-cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-2-phenyl-quinoline-7-carboxylic acid

Structural Information

Molecular Formula
C38H44N4O9
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)C(=O)O)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H44N4O9/c1-8-23-19-38(23,34(47)48)41-31(43)28-17-24(20-42(28)32(44)30(36(2,3)4)40-35(49)51-37(5,6)7)50-29-18-26(21-12-10-9-11-13-21)39-27-16-22(33(45)46)14-15-25(27)29/h8-16,18,23-24,28,30H,1,17,19-20H2,2-7H3,(H,40,49)(H,41,43)(H,45,46)(H,47,48)/t23-,24-,28-,30-,38-/m1/s1
InChIKey
ORLVRINNWMVXGY-QEGDSRNSSA-N
Compound name
4-[(3R,5R)-5-[[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxy-2-phenylquinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

700.31085 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.31813 249.0
[M+Na]+ 723.30007 248.1
[M-H]- 699.30357 256.0
[M+NH4]+ 718.34467 242.4
[M+K]+ 739.27401 247.2
[M+H-H2O]+ 683.30811 243.9
[M+HCOO]- 745.30905 254.3
[M+CH3COO]- 759.32470 279.8
[M+Na-2H]- 721.28552 248.3
[M]+ 700.31030 254.4
[M]- 700.31140 254.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.