CID 5275321

{1-[2-[1-(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
C42H48ClN5O9S2
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)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C42H48ClN5O9S2/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
UHVHEWPUIGWJTD-GOIVQZQMSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[(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

865.2582 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.26548 230.6
[M+Na]+ 888.24742 245.9
[M-H]- 864.25092 236.5
[M+NH4]+ 883.29202 238.0
[M+K]+ 904.22136 232.5
[M+H-H2O]+ 848.25546 211.1
[M+HCOO]- 910.25640 239.6
[M+CH3COO]- 924.27205 299.7
[M+Na-2H]- 886.23287 251.0
[M]+ 865.25765 268.7
[M]- 865.25875 268.7
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