CID 500745

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

Structural Information

Molecular Formula
C36H44N6O8
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)OC)C5=NC=CN=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H44N6O8/c1-9-20-17-36(20,32(45)46)41-30(43)27-15-22(19-42(27)31(44)29(34(2,3)4)40-33(47)50-35(5,6)7)49-28-16-25(26-18-37-12-13-38-26)39-24-14-21(48-8)10-11-23(24)28/h9-14,16,18,20,22,27,29H,1,15,17,19H2,2-8H3,(H,40,47)(H,41,43)(H,45,46)/t20-,22+,27-,29+,36?/m0/s1
InChIKey
IYPTYHAWQVMSGW-NLYMHNMOSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-pyrazin-2-ylquinolin-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

688.3221 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.32938 257.2
[M+Na]+ 711.31132 257.9
[M-H]- 687.31482 263.6
[M+NH4]+ 706.35592 249.4
[M+K]+ 727.28526 255.4
[M+H-H2O]+ 671.31936 250.2
[M+HCOO]- 733.32030 262.7
[M+CH3COO]- 747.33595 278.3
[M+Na-2H]- 709.29677 255.1
[M]+ 688.32155 263.8
[M]- 688.32265 263.8
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.