CID 5277298

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-n-[(1s)-1-[[[(1-propylcyclopropyl)sulfonyl]amino]carbonyl]spiro[2.2]pent-1-yl]-, (4r)-

Structural Information

Molecular Formula
C44H57N5O9S
SMILES
CCCC1(CC1)S(=O)(=O)NC(=O)[C@@]2(CC23CC3)NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7
InChI
InChI=1S/C44H57N5O9S/c1-9-17-43(20-21-43)59(54,55)48-38(52)44(26-42(44)18-19-42)47-36(50)33-23-29(25-49(33)37(51)35(40(2,3)4)46-39(53)58-41(5,6)7)57-34-24-31(27-13-11-10-12-14-27)45-32-22-28(56-8)15-16-30(32)34/h10-16,22,24,29,33,35H,9,17-21,23,25-26H2,1-8H3,(H,46,53)(H,47,50)(H,48,52)/t29-,33+,35-,44-/m1/s1
InChIKey
IGWVGQMJFNDCTF-WMFKHTHVSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[(2S)-2-[(1-propylcyclopropyl)sulfonylcarbamoyl]spiro[2.2]pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

831.3877 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.39498 241.1
[M+Na]+ 854.37692 253.2
[M-H]- 830.38042 244.1
[M+NH4]+ 849.42152 245.7
[M+K]+ 870.35086 239.3
[M+H-H2O]+ 814.38496 222.6
[M+HCOO]- 876.38590 247.2
[M+CH3COO]- 890.40155 284.5
[M+Na-2H]- 852.36237 258.9
[M]+ 831.38715 261.9
[M]- 831.38825 261.9
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.