CID 5275323

{1-[2-[1-(5-bromo-thiophene-2-sulfonylaminocarbonyl)-2-vinyl-cyclopropylcarbamoyl]-4-(7-methoxy-2-phenyl-quinolin-4-yloxy)-pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl}-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C42H48BrN5O9S2
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(CC2C=C)C(=O)NS(=O)(=O)C3=CC=C(S3)Br)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C42H48BrN5O9S2/c1-9-25-22-42(25,38(51)47-59(53,54)34-18-17-33(43)58-34)46-36(49)31-20-27(23-48(31)37(50)35(40(2,3)4)45-39(52)57-41(5,6)7)56-32-21-29(24-13-11-10-12-14-24)44-30-19-26(55-8)15-16-28(30)32/h9-19,21,25,27,31,35H,1,20,22-23H2,2-8H3,(H,45,52)(H,46,49)(H,47,51)/t25?,27-,31+,35-,42-/m1/s1
InChIKey
DHTSRZIETRIZCL-GOIVQZQMSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[(5-bromothiophen-2-yl)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

2
Patents

909.2077 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.21498 251.0
[M+Na]+ 932.19692 264.8
[M-H]- 908.20042 256.2
[M+NH4]+ 927.24152 257.5
[M+K]+ 948.17086 252.1
[M+H-H2O]+ 892.20496 232.0
[M+HCOO]- 954.20590 258.7
[M+CH3COO]- 968.22155 298.2
[M+Na-2H]- 930.18237 268.5
[M]+ 909.20715 285.6
[M]- 909.20825 285.6
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