CID 5494835

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

Structural Information

Molecular Formula
C43H48N4O9
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)OCC6=CC=CC=C6
InChI
InChI=1S/C43H48N4O9/c1-7-29-23-43(29,40(50)51)46-38(48)35-21-31(55-36-22-33(28-16-12-9-13-17-28)44-34-20-30(53-6)18-19-32(34)36)24-47(35)39(49)37(45-41(52)56-42(3,4)5)26(2)54-25-27-14-10-8-11-15-27/h7-20,22,26,29,31,35,37H,1,21,23-25H2,2-6H3,(H,45,52)(H,46,48)(H,50,51)/t26-,29-,31+,35-,37-,43?/m0/s1
InChIKey
YPQWCRKKUMCDDA-KAEVJFQZSA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

764.3421 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.34938 262.4
[M+Na]+ 787.33132 259.7
[M-H]- 763.33482 272.5
[M+NH4]+ 782.37592 253.0
[M+K]+ 803.30526 259.2
[M+H-H2O]+ 747.33936 254.1
[M+HCOO]- 809.34030 269.8
[M+CH3COO]- 823.35595 291.1
[M+Na-2H]- 785.31677 257.7
[M]+ 764.34155 268.9
[M]- 764.34265 268.9
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.