CID 500746

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

Structural Information

Molecular Formula
C35H48N4O9
SMILES
CC(C)OC1=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/c1-11-20-17-35(20,31(42)43)38-29(40)25-15-22(18-39(25)30(41)28(33(4,5)6)37-32(44)48-34(7,8)9)47-26-16-27(46-19(2)3)36-24-14-21(45-10)12-13-23(24)26/h11-14,16,19-20,22,25,28H,1,15,17-18H2,2-10H3,(H,37,44)(H,38,40)(H,42,43)/t20-,22+,25-,28+,35?/m0/s1
InChIKey
OMTJCMOTSAJFRF-HPYHTOBZSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-propan-2-yloxyquinolin-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

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.34938 247.6
[M+Na]+ 691.33132 247.7
[M-H]- 667.33482 253.1
[M+NH4]+ 686.37592 243.9
[M+K]+ 707.30526 247.3
[M+H-H2O]+ 651.33936 243.5
[M+HCOO]- 713.34030 253.9
[M+CH3COO]- 727.35595 277.2
[M+Na-2H]- 689.31677 243.7
[M]+ 668.34155 257.1
[M]- 668.34265 257.1
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.