CID 500763

(2r)-1-[(1-{(2s)-2-[2-(2,6-dimethylphenoxy)acetylamino]-3,3-dimethylbutanoyl}(2s,4r)-4-(7-methoxy-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C43H48N4O8
SMILES
CC1=C(C(=CC=C1)C)OCC(=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/C43H48N4O8/c1-8-28-22-43(28,41(51)52)46-39(49)34-20-30(55-35-21-32(27-15-10-9-11-16-27)44-33-19-29(53-7)17-18-31(33)35)23-47(34)40(50)38(42(4,5)6)45-36(48)24-54-37-25(2)13-12-14-26(37)3/h8-19,21,28,30,34,38H,1,20,22-24H2,2-7H3,(H,45,48)(H,46,49)(H,51,52)/t28-,30+,34-,38+,43?/m0/s1
InChIKey
PORRUIXHNFVVJV-UELWSCPASA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]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

748.3472 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.35448 264.4
[M+Na]+ 771.33642 263.9
[M-H]- 747.33992 275.1
[M+NH4]+ 766.38102 256.1
[M+K]+ 787.31036 261.7
[M+H-H2O]+ 731.34446 256.0
[M+HCOO]- 793.34540 272.4
[M+CH3COO]- 807.36105 291.7
[M+Na-2H]- 769.32187 258.5
[M]+ 748.34665 271.0
[M]- 748.34775 271.0
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.