CID 5277236

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[(1s,2r)-2-ethenyl-1-[[[[1-(2-methoxyethyl)cyclopropyl]sulfonyl]amino]carbonyl]cyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C44H57N5O10S
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)NS(=O)(=O)C3(CC3)CCOC)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C44H57N5O10S/c1-10-28-25-44(28,39(52)48-60(54,55)43(18-19-43)20-21-56-8)47-37(50)34-23-30(26-49(34)38(51)36(41(2,3)4)46-40(53)59-42(5,6)7)58-35-24-32(27-14-12-11-13-15-27)45-33-22-29(57-9)16-17-31(33)35/h10-17,22,24,28,30,34,36H,1,18-21,23,25-26H2,2-9H3,(H,46,53)(H,47,50)(H,48,52)/t28-,30+,34-,36+,44-/m0/s1
InChIKey
PDFMRXWXYLERHG-AIGLMKDHSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-[[1-(2-methoxyethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]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

0
Patents

847.3826 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.38988 239.0
[M+Na]+ 870.37182 251.4
[M-H]- 846.37532 242.2
[M+NH4]+ 865.41642 243.9
[M+K]+ 886.34576 235.7
[M+H-H2O]+ 830.37986 218.2
[M+HCOO]- 892.38080 245.5
[M+CH3COO]- 906.39645 297.0
[M+Na-2H]- 868.35727 260.0
[M]+ 847.38205 264.7
[M]- 847.38315 264.7
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.