CID 500673

1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-3,3-dimethylbutanoyl}(2s,4r)-4-(7-methoxy-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]cyclobutanecarboxylic acid

Structural Information

Molecular Formula
C37H46N4O8
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CCC2)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C37H46N4O8/c1-35(2,3)30(39-34(46)49-36(4,5)6)32(43)41-21-24(19-28(41)31(42)40-37(33(44)45)16-11-17-37)48-29-20-26(22-12-9-8-10-13-22)38-27-18-23(47-7)14-15-25(27)29/h8-10,12-15,18,20,24,28,30H,11,16-17,19,21H2,1-7H3,(H,39,46)(H,40,42)(H,44,45)/t24-,28+,30-/m1/s1
InChIKey
QSXZVKMRSXBGIO-SHFQUTHWSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.33154 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.33882 264.5
[M+Na]+ 697.32076 258.7
[M-H]- 673.32426 271.1
[M+NH4]+ 692.36536 256.5
[M+K]+ 713.29470 263.6
[M+H-H2O]+ 657.32880 248.5
[M+HCOO]- 719.32974 268.7
[M+CH3COO]- 733.34539 276.8
[M+Na-2H]- 695.30621 259.4
[M]+ 674.33099 274.0
[M]- 674.33209 274.0
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.