CID 500689

(2r)-1-[(1-{(2s,3s)-2-[(tert-butoxy)carbonylamino]-3-methylpentanoyl}(2s,4r)-4-(7,8-dimethoxy-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C39H48N4O9
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(=C4OC)OC)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H48N4O9/c1-10-23-20-39(23,35(46)47)42-33(44)27-18-24(21-43(27)34(45)32(37(2,3)4)41-36(48)52-38(5,6)7)51-29-19-26(22-14-12-11-13-15-22)40-30-25(29)16-17-28(49-8)31(30)50-9/h10-17,19,23-24,27,32H,1,18,20-21H2,2-9H3,(H,41,48)(H,42,44)(H,46,47)/t23-,24+,27-,32+,39?/m0/s1
InChIKey
UJEVUTAZZJRUDR-CMCIEQEGSA-N
Compound name
(2R)-1-[[(2S,4R)-4-(7,8-dimethoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.3421 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.34938 257.8
[M+Na]+ 739.33132 257.6
[M-H]- 715.33482 266.0
[M+NH4]+ 734.37592 251.5
[M+K]+ 755.30526 256.9
[M+H-H2O]+ 699.33936 251.8
[M+HCOO]- 761.34030 264.6
[M+CH3COO]- 775.35595 284.9
[M+Na-2H]- 737.31677 254.5
[M]+ 716.34155 266.5
[M]- 716.34265 266.5
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.