CID 5277269

Ethyl (1s,2r)-1-[[(2s,4r)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[(7-chloro-2-cyclopropyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylate

Structural Information

Molecular Formula
C36H47ClN4O7
SMILES
CCOC(=O)[C@@]1(C[C@@H]1C=C)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC3=CC(=NC4=C3C=CC(=C4)Cl)C5CC5
InChI
InChI=1S/C36H47ClN4O7/c1-9-21-18-36(21,32(44)46-10-2)40-30(42)27-16-23(19-41(27)31(43)29(34(3,4)5)39-33(45)48-35(6,7)8)47-28-17-25(20-11-12-20)38-26-15-22(37)13-14-24(26)28/h9,13-15,17,20-21,23,27,29H,1,10-12,16,18-19H2,2-8H3,(H,39,45)(H,40,42)/t21-,23+,27-,29+,36-/m0/s1
InChIKey
YMEQJJITYWIJLT-NBLSBBHSSA-N
Compound name
ethyl (1S,2R)-1-[[(2S,4R)-4-(7-chloro-2-cyclopropylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.31335 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.32063 243.2
[M+Na]+ 705.30257 243.6
[M-H]- 681.30607 250.9
[M+NH4]+ 700.34717 236.2
[M+K]+ 721.27651 240.2
[M+H-H2O]+ 665.31061 240.8
[M+HCOO]- 727.31155 246.1
[M+CH3COO]- 741.32720 274.4
[M+Na-2H]- 703.28802 237.7
[M]+ 682.31280 253.7
[M]- 682.31390 253.7
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.