CID 500827

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

Structural Information

Molecular Formula
C48H62N4O9
SMILES
CC(C)(C)COC(=O)C[C@@H](C1CCCCC1)C(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(C[C@@H]3C=C)C(=O)O)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)C(C)(C)C
InChI
InChI=1S/C48H62N4O9/c1-9-31-26-48(31,45(57)58)51-43(55)38-23-33(61-39-25-36(30-18-14-11-15-19-30)49-37-22-32(59-8)20-21-34(37)39)27-52(38)44(56)41(47(5,6)7)50-42(54)35(29-16-12-10-13-17-29)24-40(53)60-28-46(2,3)4/h9,11,14-15,18-22,25,29,31,33,35,38,41H,1,10,12-13,16-17,23-24,26-28H2,2-8H3,(H,50,54)(H,51,55)(H,57,58)/t31-,33+,35-,38-,41+,48?/m0/s1
InChIKey
KPEYJOGRJCKIOP-YYLSGOMQSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-cyclohexyl-4-(2,2-dimethylpropoxy)-4-oxobutanoyl]amino]-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

838.45166 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.45894 256.6
[M+Na]+ 861.44088 265.2
[M-H]- 837.44438 259.2
[M+NH4]+ 856.48548 260.3
[M+K]+ 877.41482 251.0
[M+H-H2O]+ 821.44892 232.6
[M+HCOO]- 883.44986 261.6
[M+CH3COO]- 897.46551 304.9
[M+Na-2H]- 859.42633 278.0
[M]+ 838.45111 284.4
[M]- 838.45221 284.5
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.