CID 5273390

(1r,2s)-1-[[(2r,4r)-1-[(2s)-2-(cyclopropoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C37H42N4O8
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OC6CC6
InChI
InChI=1S/C37H42N4O8/c1-6-22-19-37(22,34(44)45)40-32(42)29-17-25(20-41(29)33(43)31(36(2,3)4)39-35(46)49-23-12-13-23)48-30-18-27(21-10-8-7-9-11-21)38-28-16-24(47-5)14-15-26(28)30/h6-11,14-16,18,22-23,25,29,31H,1,12-13,17,19-20H2,2-5H3,(H,39,46)(H,40,42)(H,44,45)/t22-,25-,29-,31-,37-/m1/s1
InChIKey
VUXPZURMWXDKPE-UDODBJQSSA-N
Compound name
trans-(1R,2S)-1-[[(2R,4R)-1-[(2S)-2-(cyclopropyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-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

670.3003 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.30758 238.4
[M+Na]+ 693.28952 237.9
[M-H]- 669.29302 247.4
[M+NH4]+ 688.33412 229.5
[M+K]+ 709.26346 235.6
[M+H-H2O]+ 653.29756 234.6
[M+HCOO]- 715.29850 246.0
[M+CH3COO]- 729.31415 272.5
[M+Na-2H]- 691.27497 233.3
[M]+ 670.29975 245.1
[M]- 670.30085 245.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.