CID 504082

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

Structural Information

Molecular Formula
C40H50N4O8
SMILES
CCOC(=O)C1(CC1C=C)NC(=O)C2C[C@H](CN2C(=O)C(C(C)(C)C)NC(=O)OC(C)(C)C)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C40H50N4O8/c1-10-25-22-40(25,36(47)50-11-2)43-34(45)31-20-27(23-44(31)35(46)33(38(3,4)5)42-37(48)52-39(6,7)8)51-32-21-29(24-15-13-12-14-16-24)41-30-19-26(49-9)17-18-28(30)32/h10,12-19,21,25,27,31,33H,1,11,20,22-23H2,2-9H3,(H,42,48)(H,43,45)/t25?,27-,31?,33?,40?/m1/s1
InChIKey
LECVJEXSVGZFAS-PNMWPVBTSA-N
Compound name
ethyl 1-[[(4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.36285 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.37013 261.4
[M+Na]+ 737.35207 261.0
[M-H]- 713.35557 270.4
[M+NH4]+ 732.39667 255.8
[M+K]+ 753.32601 259.7
[M+H-H2O]+ 697.36011 254.5
[M+HCOO]- 759.36105 269.3
[M+CH3COO]- 773.37670 285.0
[M+Na-2H]- 735.33752 257.8
[M]+ 714.36230 270.1
[M]- 714.36340 270.1
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.