CID 500747

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

Structural Information

Molecular Formula
C35H48N4O9
SMILES
CCCOC1=NC2=C(C=CC(=C2)OC)C(=C1)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC4(C[C@@H]4C=C)C(=O)O
InChI
InChI=1S/C35H48N4O9/c1-10-14-46-27-17-26(23-13-12-21(45-9)15-24(23)36-27)47-22-16-25(29(40)38-35(31(42)43)18-20(35)11-2)39(19-22)30(41)28(33(3,4)5)37-32(44)48-34(6,7)8/h11-13,15,17,20,22,25,28H,2,10,14,16,18-19H2,1,3-9H3,(H,37,44)(H,38,40)(H,42,43)/t20-,22+,25-,28+,35?/m0/s1
InChIKey
MMAMDTHSMPSLAL-HPYHTOBZSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-propoxyquinolin-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

668.3421 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.34938 250.3
[M+Na]+ 691.33132 250.6
[M-H]- 667.33482 255.7
[M+NH4]+ 686.37592 246.5
[M+K]+ 707.30526 249.4
[M+H-H2O]+ 651.33936 245.5
[M+HCOO]- 713.34030 257.3
[M+CH3COO]- 727.35595 276.4
[M+Na-2H]- 689.31677 247.0
[M]+ 668.34155 260.1
[M]- 668.34265 260.1
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.