CID 86572713

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

Structural Information

Molecular Formula
C39H46N4O8
SMILES
CC(C)(C)C(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)OC)C5=CC=CC=C5)NC(=O)OC6CCCC6
InChI
InChI=1S/C39H46N4O8/c1-6-24-21-39(24,36(46)47)42-34(44)31-19-27(22-43(31)35(45)33(38(2,3)4)41-37(48)51-25-14-10-11-15-25)50-32-20-29(23-12-8-7-9-13-23)40-30-18-26(49-5)16-17-28(30)32/h6-9,12-13,16-18,20,24-25,27,31,33H,1,10-11,14-15,19,21-22H2,2-5H3,(H,41,48)(H,42,44)(H,46,47)/t24-,27+,31-,33?,39-/m0/s1
InChIKey
PTFMCTIJCYODMU-AVSNBUIKSA-N
Compound name
(1S,2R)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-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

2
References

0
Patents

698.33154 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.33882 247.4
[M+Na]+ 721.32076 245.6
[M-H]- 697.32426 258.3
[M+NH4]+ 716.36536 242.8
[M+K]+ 737.29470 243.6
[M+H-H2O]+ 681.32880 241.7
[M+HCOO]- 743.32974 255.1
[M+CH3COO]- 757.34539 278.6
[M+Na-2H]- 719.30621 240.9
[M]+ 698.33099 250.8
[M]- 698.33209 250.8
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.