CID 500824

(2r)-1-[[(2s,4r)-1-[(2s)-3,3-dimethyl-2-[[(1s)-1,2,2-trimethylpropyl]carbamoylamino]butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C40H51N5O7
SMILES
C[C@@H](C(C)(C)C)NC(=O)N[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)C(C)(C)C
InChI
InChI=1S/C40H51N5O7/c1-10-25-21-40(25,36(48)49)44-34(46)31-19-27(22-45(31)35(47)33(39(6,7)8)43-37(50)41-23(2)38(3,4)5)52-32-20-29(24-14-12-11-13-15-24)42-30-18-26(51-9)16-17-28(30)32/h10-18,20,23,25,27,31,33H,1,19,21-22H2,2-9H3,(H,44,46)(H,48,49)(H2,41,43,50)/t23-,25-,27+,31-,33+,40?/m0/s1
InChIKey
JGZFVEHXXPJVMJ-MZDQUUFISA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-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

713.37885 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.38613 255.0
[M+Na]+ 736.36807 253.3
[M-H]- 712.37157 262.8
[M+NH4]+ 731.41267 248.6
[M+K]+ 752.34201 251.8
[M+H-H2O]+ 696.37611 249.3
[M+HCOO]- 758.37705 261.8
[M+CH3COO]- 772.39270 287.9
[M+Na-2H]- 734.35352 258.7
[M]+ 713.37830 260.0
[M]- 713.37940 260.0
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.