CID 5277172

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[1-[[[(5-fluoro-2-methylphenyl)sulfonyl]amino]carbonyl]-2-methylenecyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C44H50FN5O9S
SMILES
CC1=C(C=C(C=C1)F)S(=O)(=O)NC(=O)[C@]2(CC2=C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C44H50FN5O9S/c1-25-15-16-28(45)19-36(25)60(55,56)49-40(53)44(23-26(44)2)48-38(51)34-21-30(24-50(34)39(52)37(42(3,4)5)47-41(54)59-43(6,7)8)58-35-22-32(27-13-11-10-12-14-27)46-33-20-29(57-9)17-18-31(33)35/h10-20,22,30,34,37H,2,21,23-24H2,1,3-9H3,(H,47,54)(H,48,51)(H,49,53)/t30-,34+,37-,44-/m1/s1
InChIKey
MZPPVPLACKHTJS-BIKKXGHRSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[(5-fluoro-2-methylphenyl)sulfonylcarbamoyl]-2-methylidenecyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

843.3313 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.33858 250.6
[M+Na]+ 866.32052 263.5
[M-H]- 842.32402 254.7
[M+NH4]+ 861.36512 256.3
[M+K]+ 882.29446 246.9
[M+H-H2O]+ 826.32856 228.9
[M+HCOO]- 888.32950 257.7
[M+CH3COO]- 902.34515 305.3
[M+Na-2H]- 864.30597 272.7
[M]+ 843.33075 285.2
[M]- 843.33185 285.2
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

patents stripe