CID 5277256

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

Structural Information

Molecular Formula
C49H57N5O9S
SMILES
CC(C)(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)CC4=CC=CC=C4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)OC8CCCC8
InChI
InChI=1S/C49H57N5O9S/c1-6-33-29-49(33,45(57)53-64(59,60)48(23-24-48)28-31-15-9-7-10-16-31)52-43(55)40-26-36(30-54(40)44(56)42(47(2,3)4)51-46(58)63-34-19-13-14-20-34)62-41-27-38(32-17-11-8-12-18-32)50-39-25-35(61-5)21-22-37(39)41/h6-12,15-18,21-22,25,27,33-34,36,40,42H,1,13-14,19-20,23-24,26,28-30H2,2-5H3,(H,51,58)(H,52,55)(H,53,57)/t33-,36+,40-,42+,49-/m0/s1
InChIKey
PBGQDKIEJNUBKN-GAYOLJMXSA-N
Compound name
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2R)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-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

891.3877 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.39498 250.3
[M+Na]+ 914.37692 263.4
[M-H]- 890.38042 254.7
[M+NH4]+ 909.42152 255.9
[M+K]+ 930.35086 251.6
[M+H-H2O]+ 874.38496 227.7
[M+HCOO]- 936.38590 257.1
[M+CH3COO]- 950.40155 300.0
[M+Na-2H]- 912.36237 268.3
[M]+ 891.38715 279.4
[M]- 891.38825 279.4
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

No patent data available for this compound.