CID 5277187

L-prolinamide, 3-cyclohexyl-n-[(1,1-dimethylethoxy)carbonyl]-l-alanyl-n-[2-ethenyl-1-[[(methylsulfonyl)amino]carbonyl]cyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C42H53N5O9S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C42H53N5O9S/c1-7-28-24-42(28,39(50)46-57(6,52)53)45-37(48)35-22-30(25-47(35)38(49)34(20-26-14-10-8-11-15-26)44-40(51)56-41(2,3)4)55-36-23-32(27-16-12-9-13-17-27)43-33-21-29(54-5)18-19-31(33)36/h7,9,12-13,16-19,21,23,26,28,30,34-35H,1,8,10-11,14-15,20,22,24-25H2,2-6H3,(H,44,51)(H,45,48)(H,46,50)/t28?,30-,34+,35+,42?/m1/s1
InChIKey
YJWMWDMKRYYSOE-BBDGJEEGSA-N
Compound name
tert-butyl N-[(2S)-3-cyclohexyl-1-[(2S,4R)-2-[[2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

803.3564 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.36368 247.3
[M+Na]+ 826.34562 257.3
[M-H]- 802.34912 248.8
[M+NH4]+ 821.39022 251.4
[M+K]+ 842.31956 244.2
[M+H-H2O]+ 786.35366 256.2
[M+HCOO]- 848.35460 252.9
[M+CH3COO]- 862.37025 297.5
[M+Na-2H]- 824.33107 268.2
[M]+ 803.35585 276.4
[M]- 803.35695 276.4
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

patents stripe