CID 5277254

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

Structural Information

Molecular Formula
C43H55N5O10S
SMILES
CC(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)CCOC)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C43H55N5O10S/c1-9-28-24-43(28,39(51)47-59(53,54)42(17-18-42)19-20-55-7)46-37(49)34-22-30(25-48(34)38(50)36(26(2)3)45-40(52)58-41(4,5)6)57-35-23-32(27-13-11-10-12-14-27)44-33-21-29(56-8)15-16-31(33)35/h9-16,21,23,26,28,30,34,36H,1,17-20,22,24-25H2,2-8H3,(H,45,52)(H,46,49)(H,47,51)/t28-,30+,34-,36-,43-/m0/s1
InChIKey
FACLBWIZUIDRAA-PESDXYKVSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-[[1-(2-methoxyethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

833.36694 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.37422 238.3
[M+Na]+ 856.35616 250.0
[M-H]- 832.35966 241.7
[M+NH4]+ 851.40076 243.2
[M+K]+ 872.33010 235.1
[M+H-H2O]+ 816.36420 217.5
[M+HCOO]- 878.36514 244.8
[M+CH3COO]- 892.38079 295.9
[M+Na-2H]- 854.34161 259.9
[M]+ 833.36639 265.6
[M]- 833.36749 265.6
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.