CID 5277228

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

Structural Information

Molecular Formula
C44H59N5O9SSi
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3(CC3)[Si](C)(C)C)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C44H59N5O9SSi/c1-12-28-25-44(28,39(52)48-59(54,55)43(20-21-43)60(9,10)11)47-37(50)34-23-30(26-49(34)38(51)36(41(2,3)4)46-40(53)58-42(5,6)7)57-35-24-32(27-16-14-13-15-17-27)45-33-22-29(56-8)18-19-31(33)35/h12-19,22,24,28,30,34,36H,1,20-21,23,25-26H2,2-11H3,(H,46,53)(H,47,50)(H,48,52)/t28?,30-,34+,36-,44?/m1/s1
InChIKey
NUNJJYHDPXECCI-XUEGWDCMSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-[(1-trimethylsilylcyclopropyl)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

861.38025 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.38753 238.1
[M+Na]+ 884.36947 251.2
[M-H]- 860.37297 241.9
[M+NH4]+ 879.41407 243.3
[M+K]+ 900.34341 234.6
[M+H-H2O]+ 844.37751 217.1
[M+HCOO]- 906.37845 245.0
[M+CH3COO]- 920.39410 297.5
[M+Na-2H]- 882.35492 259.3
[M]+ 861.37970 264.7
[M]- 861.38080 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.