CID 5277180

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[1-[[[[4-(1,1-dimethylethyl)phenyl]sulfinyl]amino]carbonyl]-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C42H55N5O8S
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)C(C)(C)C)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C42H55N5O8S/c1-12-26-23-42(26,37(50)46-56(52)41(8,9)10)45-35(48)32-21-28(24-47(32)36(49)34(39(2,3)4)44-38(51)55-40(5,6)7)54-33-22-30(25-16-14-13-15-17-25)43-31-20-27(53-11)18-19-29(31)33/h12-20,22,26,28,32,34H,1,21,23-24H2,2-11H3,(H,44,51)(H,45,48)(H,46,50)/t26-,28-,32+,34-,42-,56?/m1/s1
InChIKey
OYJZCXJZBGWBIC-GZZXNCBCSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(tert-butylsulfinylcarbamoyl)-2-ethenylcyclopropyl]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

789.37714 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.38442 264.9
[M+Na]+ 812.36636 253.2
[M-H]- 788.36986 245.0
[M+NH4]+ 807.41096 256.6
[M+K]+ 828.34030 261.6
[M+H-H2O]+ 772.37440 260.5
[M+HCOO]- 834.37534 248.3
[M+CH3COO]- 848.39099 297.5
[M+Na-2H]- 810.35181 264.2
[M]+ 789.37659 274.7
[M]- 789.37769 274.7
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.