CID 5277271

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

Structural Information

Molecular Formula
C42H57N5O9S
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)CC4CC4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7CC7)NC(=O)OC(C)(C)C
InChI
InChI=1S/C42H57N5O9S/c1-9-26-22-42(26,37(50)46-57(52,53)41(16-17-41)21-24-10-11-24)45-35(48)32-19-28(23-47(32)36(49)34(39(2,3)4)44-38(51)56-40(5,6)7)55-33-20-30(25-12-13-25)43-31-18-27(54-8)14-15-29(31)33/h9,14-15,18,20,24-26,28,32,34H,1,10-13,16-17,19,21-23H2,2-8H3,(H,44,51)(H,45,48)(H,46,50)/t26-,28+,32-,34+,42-/m0/s1
InChIKey
OWMGOECUZJELGA-LZRBQNSSSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-4-(2-cyclopropyl-7-methoxyquinolin-4-yl)oxy-2-[[(1S,2R)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]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

807.3877 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.39498 248.5
[M+Na]+ 830.37692 258.1
[M-H]- 806.38042 250.6
[M+NH4]+ 825.42152 252.0
[M+K]+ 846.35086 248.3
[M+H-H2O]+ 790.38496 223.7
[M+HCOO]- 852.38590 253.4
[M+CH3COO]- 866.40155 275.1
[M+Na-2H]- 828.36237 262.9
[M]+ 807.38715 262.0
[M]- 807.38825 262.0
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.