CID 6483190

Cyclopentyl n-[(1s)-1-[(4r)-2-[[(1r,2s)-1-(benzenesulfonylcarbonyl)-2-vinyl-cyclopropyl]carbamoyl]-4-[[2-[2-(cyclopentylamino)thiazol-4-yl]-7-methoxy-4-quinolyl]oxy]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate

Structural Information

Molecular Formula
C47H56N6O9S2
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)S(=O)(=O)C3=CC=CC=C3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CSC(=N6)NC7CCCC7)NC(=O)OC8CCCC8
InChI
InChI=1S/C47H56N6O9S2/c1-6-28-25-47(28,43(56)64(58,59)33-18-8-7-9-19-33)52-41(54)38-23-32(26-53(38)42(55)40(46(2,3)4)51-45(57)62-30-16-12-13-17-30)61-39-24-36(49-35-22-31(60-5)20-21-34(35)39)37-27-63-44(50-37)48-29-14-10-11-15-29/h6-9,18-22,24,27-30,32,38,40H,1,10-17,23,25-26H2,2-5H3,(H,48,50)(H,51,57)(H,52,54)/t28-,32-,38?,40-,47-/m1/s1
InChIKey
DIPMUHWPNBAMOC-HMUFAHEXSA-N
Compound name
cyclopentyl N-[(2S)-1-[(4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbonyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-[2-(cyclopentylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-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

912.35504 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.36232 252.7
[M+Na]+ 935.34426 266.9
[M-H]- 911.34776 258.1
[M+NH4]+ 930.38886 259.5
[M+K]+ 951.31820 261.2
[M+H-H2O]+ 895.35230 231.0
[M+HCOO]- 957.35324 260.4
[M+CH3COO]- 971.36889 263.3
[M+Na-2H]- 933.32971 263.6
[M]+ 912.35449 288.0
[M]- 912.35559 288.0
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.