CID 500713

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

Structural Information

Molecular Formula
C37H43BrN4O7
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)Br)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C37H43BrN4O7/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
JSBBGTXQGWKZCY-GCMNKBHVSA-N
Compound name
(2R)-1-[[(2S,4R)-4-(7-bromo-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

1
References

0
Patents

734.2315 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.23878 253.7
[M+Na]+ 757.22072 256.3
[M-H]- 733.22422 263.6
[M+NH4]+ 752.26532 251.3
[M+K]+ 773.19466 246.9
[M+H-H2O]+ 717.22876 253.1
[M+HCOO]- 779.22970 259.4
[M+CH3COO]- 793.24535 277.1
[M+Na-2H]- 755.20617 251.2
[M]+ 734.23095 275.4
[M]- 734.23205 275.4
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.