CID 500817

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

Structural Information

Molecular Formula
C38H44N4O9
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(C[C@@H]2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)O[C@H]6CCOC6
InChI
InChI=1S/C38H44N4O9/c1-6-23-19-38(23,35(45)46)41-33(43)30-17-26(20-42(30)34(44)32(37(2,3)4)40-36(47)51-25-14-15-49-21-25)50-31-18-28(22-10-8-7-9-11-22)39-29-16-24(48-5)12-13-27(29)31/h6-13,16,18,23,25-26,30,32H,1,14-15,17,19-21H2,2-5H3,(H,40,47)(H,41,43)(H,45,46)/t23-,25-,26+,30-,32+,38?/m0/s1
InChIKey
OHRURTOPFYNKSH-ORUSLWNTSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]butanoyl]-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

700.31085 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.31813 246.4
[M+Na]+ 723.30007 245.0
[M-H]- 699.30357 258.2
[M+NH4]+ 718.34467 240.4
[M+K]+ 739.27401 244.9
[M+H-H2O]+ 683.30811 240.9
[M+HCOO]- 745.30905 253.6
[M+CH3COO]- 759.32470 279.0
[M+Na-2H]- 721.28552 241.0
[M]+ 700.31030 251.5
[M]- 700.31140 251.5
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.