CID 5277246

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

Structural Information

Molecular Formula
C46H57N5O9S
SMILES
CCC#CCC1(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/C46H57N5O9S/c1-10-12-16-21-45(22-23-45)61(56,57)50-41(54)46(27-30(46)11-2)49-39(52)36-25-32(28-51(36)40(53)38(43(3,4)5)48-42(55)60-44(6,7)8)59-37-26-34(29-17-14-13-15-18-29)47-35-24-31(58-9)19-20-33(35)37/h11,13-15,17-20,24,26,30,32,36,38H,2,10,21-23,25,27-28H2,1,3-9H3,(H,48,55)(H,49,52)(H,50,54)/t30-,32+,36-,38+,46-/m0/s1
InChIKey
KBOZIMJMNPMBMB-DCWFRCBFSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-[(1-pent-2-ynylcyclopropyl)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

855.3877 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.39498 255.7
[M+Na]+ 878.37692 266.1
[M-H]- 854.38042 254.0
[M+NH4]+ 873.42152 258.7
[M+K]+ 894.35086 251.2
[M+H-H2O]+ 838.38496 235.3
[M+HCOO]- 900.38590 259.9
[M+CH3COO]- 914.40155 293.0
[M+Na-2H]- 876.36237 272.6
[M]+ 855.38715 277.7
[M]- 855.38825 277.7
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.