CID 500722

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

Structural Information

Molecular Formula
C36H49N5O9
SMILES
CC(C)(C)[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)N5CCOCC5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H49N5O9/c1-9-21-19-36(21,32(44)45)39-30(42)26-17-23(20-41(26)31(43)29(34(2,3)4)38-33(46)50-35(5,6)7)49-27-18-28(40-12-14-48-15-13-40)37-25-16-22(47-8)10-11-24(25)27/h9-11,16,18,21,23,26,29H,1,12-15,17,19-20H2,2-8H3,(H,38,46)(H,39,42)(H,44,45)/t21-,23+,26-,29+,36?/m0/s1
InChIKey
IMWGGIPFKYHXMI-ZLEFTDIZSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-morpholin-4-ylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

695.353 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.36028 253.9
[M+Na]+ 718.34222 252.3
[M-H]- 694.34572 260.8
[M+NH4]+ 713.38682 245.8
[M+K]+ 734.31616 252.6
[M+H-H2O]+ 678.35026 248.0
[M+HCOO]- 740.35120 255.7
[M+CH3COO]- 754.36685 280.4
[M+Na-2H]- 716.32767 249.2
[M]+ 695.35245 258.8
[M]- 695.35355 258.8
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.