CID 5277209

2,2-dimethylpropyl n-[(1s)-1-[(2s,4r)-2-[[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate

Structural Information

Molecular Formula
C42H53N5O9S
SMILES
CC(C)(C)COC(=O)N[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)C3CC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)C(C)(C)C
InChI
InChI=1S/C42H53N5O9S/c1-9-26-22-42(26,38(50)46-57(52,53)29-16-17-29)45-36(48)33-20-28(23-47(33)37(49)35(41(5,6)7)44-39(51)55-24-40(2,3)4)56-34-21-31(25-13-11-10-12-14-25)43-32-19-27(54-8)15-18-30(32)34/h9-15,18-19,21,26,28-29,33,35H,1,16-17,20,22-24H2,2-8H3,(H,44,51)(H,45,48)(H,46,50)/t26-,28-,33+,35-,42-/m1/s1
InChIKey
UEAMFFOJTIBNBR-RNZHPLNXSA-N
Compound name
2,2-dimethylpropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-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

803.3564 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.36368 236.6
[M+Na]+ 826.34562 248.8
[M-H]- 802.34912 239.5
[M+NH4]+ 821.39022 241.5
[M+K]+ 842.31956 234.6
[M+H-H2O]+ 786.35366 250.9
[M+HCOO]- 848.35460 243.2
[M+CH3COO]- 862.37025 291.8
[M+Na-2H]- 824.33107 257.0
[M]+ 803.35585 263.0
[M]- 803.35695 263.0
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.