CID 500823

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

Structural Information

Molecular Formula
C40H51N5O7
SMILES
CCC(C)(CC)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/c1-9-25-22-40(25,36(48)49)43-34(46)31-20-27(23-45(31)35(47)33(38(4,5)6)42-37(50)44-39(7,10-2)11-3)52-32-21-29(24-15-13-12-14-16-24)41-30-19-26(51-8)17-18-28(30)32/h9,12-19,21,25,27,31,33H,1,10-11,20,22-23H2,2-8H3,(H,43,46)(H,48,49)(H2,42,44,50)/t25-,27+,31-,33+,40?/m0/s1
InChIKey
DDWZYVTZDGDLIQ-BLSLMYKKSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(3-methylpentan-3-ylcarbamoylamino)butanoyl]-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

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.38613 257.1
[M+Na]+ 736.36807 255.6
[M-H]- 712.37157 264.8
[M+NH4]+ 731.41267 250.7
[M+K]+ 752.34201 253.3
[M+H-H2O]+ 696.37611 250.8
[M+HCOO]- 758.37705 264.7
[M+CH3COO]- 772.39270 287.7
[M+Na-2H]- 734.35352 254.3
[M]+ 713.37830 262.6
[M]- 713.37940 262.6
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.