CID 500714

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

Structural Information

Molecular Formula
C37H43FN4O7
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)F)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C37H43FN4O7/c1-8-22-19-37(22,33(45)46)41-31(43)28-17-24(20-42(28)32(44)30(35(2,3)4)40-34(47)49-36(5,6)7)48-29-18-26(21-12-10-9-11-13-21)39-27-16-23(38)14-15-25(27)29/h8-16,18,22,24,28,30H,1,17,19-20H2,2-7H3,(H,40,47)(H,41,43)(H,45,46)/t22-,24+,28-,30+,37?/m0/s1
InChIKey
MANLSVWGTJXIIU-GCMNKBHVSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-fluoro-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

674.3116 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.31888 248.3
[M+Na]+ 697.30082 249.3
[M-H]- 673.30432 255.5
[M+NH4]+ 692.34542 243.7
[M+K]+ 713.27476 246.4
[M+H-H2O]+ 657.30886 241.3
[M+HCOO]- 719.30980 254.8
[M+CH3COO]- 733.32545 276.5
[M+Na-2H]- 695.28627 244.8
[M]+ 674.31105 252.5
[M]- 674.31215 252.5
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.