CID 5277204

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

Structural Information

Molecular Formula
C39H47N5O8S
SMILES
CCC(=O)N[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)C(C)(C)C
InChI
InChI=1S/C39H47N5O8S/c1-7-24-21-39(24,37(48)43-53(49,50)27-15-16-27)42-35(46)31-19-26(22-44(31)36(47)34(38(3,4)5)41-33(45)8-2)52-32-20-29(23-12-10-9-11-13-23)40-30-18-25(51-6)14-17-28(30)32/h7,9-14,17-18,20,24,26-27,31,34H,1,8,15-16,19,21-22H2,2-6H3,(H,41,45)(H,42,46)(H,43,48)/t24-,26-,31+,34-,39-/m1/s1
InChIKey
IGMBNXGWKMDTSL-XTDSUICASA-N
Compound name
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

745.3145 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.32178 244.9
[M+Na]+ 768.30372 242.4
[M-H]- 744.30722 253.5
[M+NH4]+ 763.34832 234.1
[M+K]+ 784.27766 240.5
[M+H-H2O]+ 728.31176 242.5
[M+HCOO]- 790.31270 249.1
[M+CH3COO]- 804.32835 284.5
[M+Na-2H]- 766.28917 243.3
[M]+ 745.31395 253.5
[M]- 745.31505 253.5
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

No patent data available for this compound.