CID 5277196

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

Structural Information

Molecular Formula
C38H42F3N5O8S
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)C(F)(F)F
InChI
InChI=1S/C38H42F3N5O8S/c1-6-22-19-37(22,34(49)45-55(51,52)25-13-14-25)44-32(47)29-17-24(20-46(29)33(48)31(36(2,3)4)43-35(50)38(39,40)41)54-30-18-27(21-10-8-7-9-11-21)42-28-16-23(53-5)12-15-26(28)30/h6-12,15-16,18,22,24-25,29,31H,1,13-14,17,19-20H2,2-5H3,(H,43,50)(H,44,47)(H,45,49)/t22-,24-,29+,31-,37-/m1/s1
InChIKey
KCHSVMDSCQPVRK-LIFAETJBSA-N
Compound name
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

785.2706 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.27788 239.5
[M+Na]+ 808.25982 237.3
[M-H]- 784.26332 244.9
[M+NH4]+ 803.30442 227.4
[M+K]+ 824.23376 235.2
[M+H-H2O]+ 768.26786 235.6
[M+HCOO]- 830.26880 240.3
[M+CH3COO]- 844.28445 287.6
[M+Na-2H]- 806.24527 256.2
[M]+ 785.27005 245.1
[M]- 785.27115 245.1
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