CID 500803

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-3-methoxybutanoyl}(2s,4r)-4-(7-methoxy-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C37H44N4O9
SMILES
C[C@@H]([C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(C[C@@H]2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OC(C)(C)C)OC
InChI
InChI=1S/C37H44N4O9/c1-8-23-19-37(23,34(44)45)40-32(42)29-17-25(20-41(29)33(43)31(21(2)47-6)39-35(46)50-36(3,4)5)49-30-18-27(22-12-10-9-11-13-22)38-28-16-24(48-7)14-15-26(28)30/h8-16,18,21,23,25,29,31H,1,17,19-20H2,2-7H3,(H,39,46)(H,40,42)(H,44,45)/t21-,23-,25+,29-,31-,37?/m0/s1
InChIKey
QBUKTFCCSVSUSW-YEWGSBJHSA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S,3S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.31085 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.31813 250.3
[M+Na]+ 711.30007 249.8
[M-H]- 687.30357 258.4
[M+NH4]+ 706.34467 244.7
[M+K]+ 727.27401 248.9
[M+H-H2O]+ 671.30811 243.7
[M+HCOO]- 733.30905 258.6
[M+CH3COO]- 747.32470 279.4
[M+Na-2H]- 709.28552 245.6
[M]+ 688.31030 258.0
[M]- 688.31140 258.0
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.