CID 5280103

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

Structural Information

Molecular Formula
C38H44FN5O8S
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)NC(=O)CF
InChI
InChI=1S/C38H44FN5O8S/c1-6-23-19-38(23,36(48)43-53(49,50)26-13-14-26)42-34(46)30-17-25(21-44(30)35(47)33(37(2,3)4)41-32(45)20-39)52-31-18-28(22-10-8-7-9-11-22)40-29-16-24(51-5)12-15-27(29)31/h6-12,15-16,18,23,25-26,30,33H,1,13-14,17,19-21H2,2-5H3,(H,41,45)(H,42,46)(H,43,48)/t23-,25-,30+,33-,38-/m1/s1
InChIKey
ICJZFJFVJIUMQW-LMERVHCQSA-N
Compound name
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(2-fluoroacetyl)amino]-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

749.2895 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.29678 242.2
[M+Na]+ 772.27872 240.0
[M-H]- 748.28222 249.8
[M+NH4]+ 767.32332 231.1
[M+K]+ 788.25266 237.7
[M+H-H2O]+ 732.28676 239.0
[M+HCOO]- 794.28770 245.8
[M+CH3COO]- 808.30335 284.2
[M+Na-2H]- 770.26417 240.6
[M]+ 749.28895 249.8
[M]- 749.29005 249.8
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