CID 5275326

{1-[2-[1-(4-bromo-5-chloro-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
C42H47BrClN5O9S2
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)Cl)Br)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C42H47BrClN5O9S2/c1-9-24-21-42(24,38(52)48-60(54,55)33-19-28(43)35(44)59-33)47-36(50)31-18-26(22-49(31)37(51)34(40(2,3)4)46-39(53)58-41(5,6)7)57-32-20-29(23-13-11-10-12-14-23)45-30-17-25(56-8)15-16-27(30)32/h9-17,19-20,24,26,31,34H,1,18,21-22H2,2-8H3,(H,46,53)(H,47,50)(H,48,52)/t24?,26-,31+,34-,42-/m1/s1
InChIKey
KBSUBQUYDJOHKU-DHLXLCFLSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[(4-bromo-5-chlorothiophen-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

943.1687 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 944.17598 241.2
[M+Na]+ 966.15792 255.6
[M-H]- 942.16142 246.9
[M+NH4]+ 961.20252 248.1
[M+K]+ 982.13186 242.5
[M+H-H2O]+ 926.16596 223.1
[M+HCOO]- 988.16690 249.5
[M+CH3COO]- 1002.1826 301.5
[M+Na-2H]- 964.14337 260.6
[M]+ 943.16815 276.1
[M]- 943.16925 276.1
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

patents stripe