CID 46917099

Unii-lov58xhf8i

Structural Information

Molecular Formula
C37H43F3N6O7S2
SMILES
CC1=C(C=CC2=C1N=C(C=C2O[C@H]3CCN4[C@@H](C3)C(=O)N[C@@]5(C[C@H]5/C=C\CCCCN(C4=O)C)C(=O)NS(=O)(=O)C6(CC6)C)C7=NC(=CS7)C(F)(F)F)OC
InChI
InChI=1S/C37H43F3N6O7S2/c1-21-27(52-4)11-10-24-28(18-25(41-30(21)24)32-42-29(20-54-32)37(38,39)40)53-23-12-16-46-26(17-23)31(47)43-36(33(48)44-55(50,51)35(2)13-14-35)19-22(36)9-7-5-6-8-15-45(3)34(46)49/h7,9-11,18,20,22-23,26H,5-6,8,12-17,19H2,1-4H3,(H,43,47)(H,44,48)/b9-7-/t22-,23+,26+,36-/m1/s1
InChIKey
YEPBUHWNLNKZBW-UEMKMYPFSA-N
Compound name
(1S,4R,6S,7Z,18S)-18-[7-methoxy-8-methyl-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-3,13,15-triazatricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

240
Patents

804.25867 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.26595 249.3
[M+Na]+ 827.24789 250.7
[M-H]- 803.25139 247.3
[M+NH4]+ 822.29249 235.2
[M+K]+ 843.22183 249.0
[M+H-H2O]+ 787.25593 249.3
[M+HCOO]- 849.25687 239.4
[M+CH3COO]- 863.27252 246.1
[M+Na-2H]- 825.23334 248.8
[M]+ 804.25812 251.7
[M]- 804.25922 251.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe