CID 5277226

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

Structural Information

Molecular Formula
C43H53N5O9S
SMILES
CC1(CC1)S(=O)(=O)NC(=O)C2(CC2C=C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)OC4CCCC4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7
InChI
InChI=1S/C43H53N5O9S/c1-7-27-24-43(27,39(51)47-58(53,54)42(5)19-20-42)46-37(49)34-22-30(25-48(34)38(50)36(41(2,3)4)45-40(52)57-28-15-11-12-16-28)56-35-23-32(26-13-9-8-10-14-26)44-33-21-29(55-6)17-18-31(33)35/h7-10,13-14,17-18,21,23,27-28,30,34,36H,1,11-12,15-16,19-20,22,24-25H2,2-6H3,(H,45,52)(H,46,49)(H,47,51)/t27?,30-,34+,36-,43?/m1/s1
InChIKey
XAHUFAZQQZRJOW-XFJLQCOXSA-N
Compound name
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]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

815.3564 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.36368 238.4
[M+Na]+ 838.34562 250.6
[M-H]- 814.34912 242.0
[M+NH4]+ 833.39022 243.5
[M+K]+ 854.31956 239.6
[M+H-H2O]+ 798.35366 216.8
[M+HCOO]- 860.35460 245.0
[M+CH3COO]- 874.37025 290.9
[M+Na-2H]- 836.33107 256.4
[M]+ 815.35585 264.1
[M]- 815.35695 264.1
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.