CID 86575746

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

Structural Information

Molecular Formula
C33H38N4O6
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)N
InChI
InChI=1S/C33H38N4O6/c1-5-21-16-33(21,31(41)42)36-29(39)26-14-22(17-37(26)30(40)28(34)32(2,3)4)43-27-15-24(20-9-7-6-8-10-20)35-25-13-19(18-38)11-12-23(25)27/h5-13,15,21-22,26,28,38H,1,14,16-18,34H2,2-4H3,(H,36,39)(H,41,42)/t21-,22-,26+,28-,33-/m1/s1
InChIKey
ASNSCOHCBQSPEB-CNWCENRYSA-N
Compound name
(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-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

586.2791 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.28638 232.0
[M+Na]+ 609.26832 234.6
[M-H]- 585.27182 239.3
[M+NH4]+ 604.31292 230.1
[M+K]+ 625.24226 229.7
[M+H-H2O]+ 569.27636 225.3
[M+HCOO]- 631.27730 241.1
[M+CH3COO]- 645.29295 260.7
[M+Na-2H]- 607.25377 227.9
[M]+ 586.27855 234.0
[M]- 586.27965 234.0
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.