CID 86575719

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

Structural Information

Molecular Formula
C38H46N4O8
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)CO)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H46N4O8/c1-8-24-19-38(24,34(46)47)41-32(44)29-17-25(20-42(29)33(45)31(36(2,3)4)40-35(48)50-37(5,6)7)49-30-18-27(23-12-10-9-11-13-23)39-28-16-22(21-43)14-15-26(28)30/h8-16,18,24-25,29,31,43H,1,17,19-21H2,2-7H3,(H,40,48)(H,41,44)(H,46,47)/t24-,25-,29+,31-,38-/m1/s1
InChIKey
KVOVRUXOHZQSAT-CGXVTETBSA-N
Compound name
(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-(hydroxymethyl)-2-phenylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

686.33154 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.33882 250.3
[M+Na]+ 709.32076 249.9
[M-H]- 685.32426 257.3
[M+NH4]+ 704.36536 244.5
[M+K]+ 725.29470 247.8
[M+H-H2O]+ 669.32880 244.6
[M+HCOO]- 731.32974 256.2
[M+CH3COO]- 745.34539 277.3
[M+Na-2H]- 707.30621 247.3
[M]+ 686.33099 255.5
[M]- 686.33209 255.5
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.