CID 500652

(2r)-1-({1-[(2s)-2-(acetylamino)-2-cyclohexylacetyl](2s,4r)-4-(2-phenyl(4-quinolyloxy))pyrrolidin-2-yl}carbonylamino)-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C36H40N4O6
SMILES
CC(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(C[C@@H]3C=C)C(=O)O)OC4=CC(=NC5=CC=CC=C54)C6=CC=CC=C6
InChI
InChI=1S/C36H40N4O6/c1-3-25-20-36(25,35(44)45)39-33(42)30-18-26(21-40(30)34(43)32(37-22(2)41)24-14-8-5-9-15-24)46-31-19-29(23-12-6-4-7-13-23)38-28-17-11-10-16-27(28)31/h3-4,6-7,10-13,16-17,19,24-26,30,32H,1,5,8-9,14-15,18,20-21H2,2H3,(H,37,41)(H,39,42)(H,44,45)/t25-,26+,30-,32-,36?/m0/s1
InChIKey
OHNIEJODDXSVAB-LVORELRQSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-acetamido-2-cyclohexylacetyl]-4-(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

624.2948 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.30208 236.1
[M+Na]+ 647.28402 234.8
[M-H]- 623.28752 245.7
[M+NH4]+ 642.32862 232.0
[M+K]+ 663.25796 230.6
[M+H-H2O]+ 607.29206 227.1
[M+HCOO]- 669.29300 244.1
[M+CH3COO]- 683.30865 267.1
[M+Na-2H]- 645.26947 229.6
[M]+ 624.29425 233.5
[M]- 624.29535 233.5
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.