CID 5277244

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

Structural Information

Molecular Formula
C44H55N5O9S
SMILES
CC(=C)C1(CC1)S(=O)(=O)NC(=O)[C@@]2(C[C@@H]2C=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/C44H55N5O9S/c1-11-28-24-44(28,39(52)48-59(54,55)43(19-20-43)26(2)3)47-37(50)34-22-30(25-49(34)38(51)36(41(4,5)6)46-40(53)58-42(7,8)9)57-35-23-32(27-15-13-12-14-16-27)45-33-21-29(56-10)17-18-31(33)35/h11-18,21,23,28,30,34,36H,1-2,19-20,22,24-25H2,3-10H3,(H,46,53)(H,47,50)(H,48,52)/t28-,30+,34-,36+,44-/m0/s1
InChIKey
ZEJFPMQBEPKXKM-AIGLMKDHSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-[(1-prop-1-en-2-ylcyclopropyl)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

829.3721 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.37938 235.5
[M+Na]+ 852.36132 248.0
[M-H]- 828.36482 239.5
[M+NH4]+ 847.40592 240.8
[M+K]+ 868.33526 232.1
[M+H-H2O]+ 812.36936 214.5
[M+HCOO]- 874.37030 242.5
[M+CH3COO]- 888.38595 295.5
[M+Na-2H]- 850.34677 257.4
[M]+ 829.37155 263.9
[M]- 829.37265 263.9
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.