CID 5275327

{1-[2-[1-(4,5-dichloro-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
C42H47Cl2N5O9S2
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)Cl)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C42H47Cl2N5O9S2/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
VKNAMBFHXVOQDM-DHLXLCFLSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[(4,5-dichlorothiophen-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

899.21924 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.22652 221.5
[M+Na]+ 922.20846 237.1
[M-H]- 898.21196 227.8
[M+NH4]+ 917.25306 229.1
[M+K]+ 938.18240 223.6
[M+H-H2O]+ 882.21650 203.2
[M+HCOO]- 944.21744 231.0
[M+CH3COO]- 958.23309 302.6
[M+Na-2H]- 920.19391 243.6
[M]+ 899.21869 259.4
[M]- 899.21979 259.4
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

patents stripe