CID 5277206

(2s,4r)-n-[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-1-[(2s)-2-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C42H46FN5O9S2
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)C3CC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NS(=O)(=O)C7=CC=C(C=C7)F
InChI
InChI=1S/C42H46FN5O9S2/c1-6-26-23-42(26,40(51)47-59(54,55)31-17-18-31)45-38(49)35-21-29(24-48(35)39(50)37(41(2,3)4)46-58(52,53)30-15-12-27(43)13-16-30)57-36-22-33(25-10-8-7-9-11-25)44-34-20-28(56-5)14-19-32(34)36/h6-16,19-20,22,26,29,31,35,37,46H,1,17-18,21,23-24H2,2-5H3,(H,45,49)(H,47,51)/t26-,29-,35+,37-,42-/m1/s1
InChIKey
IQFOWNIQPSKPCU-YHHIMVRWSA-N
Compound name
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

847.2721 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.27938 240.1
[M+Na]+ 870.26132 254.7
[M-H]- 846.26482 244.0
[M+NH4]+ 865.30592 246.3
[M+K]+ 886.23526 239.7
[M+H-H2O]+ 830.26936 220.3
[M+HCOO]- 892.27030 247.8
[M+CH3COO]- 906.28595 293.8
[M+Na-2H]- 868.24677 259.9
[M]+ 847.27155 271.7
[M]- 847.27265 271.7
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