CID 9579354

(4ar,6e,8r,10s)-3-bromo-n-ethyl-2-(hex-5-en-1-yloxy)-10-(hydroxymethyl)-6-{[(4-methylphenyl)sulfonyl]hydrazono}-8-{[3-(trifluoromethyl)benzyl]thio}-5,6,7,8,9,10-hexahydro-4ah-[1]benzofuro[3a,3,2-ef][2]benzazepine-11(12h)-carboxamide

Structural Information

Molecular Formula
C40H46BrF3N4O6S2
SMILES
CCNC(=O)N1CC2=CC(=C(C3=C2C4(C[C@H]1CO)[C@H](O3)C/C(=N\NS(=O)(=O)C5=CC=C(C=C5)C)/C[C@H]4SCC6=CC(=CC=C6)C(F)(F)F)Br)OCCCCC=C
InChI
InChI=1S/C40H46BrF3N4O6S2/c1-4-6-7-8-16-53-32-18-27-22-48(38(50)45-5-2)30(23-49)21-39-33(54-37(35(27)39)36(32)41)19-29(46-47-56(51,52)31-14-12-25(3)13-15-31)20-34(39)55-24-26-10-9-11-28(17-26)40(42,43)44/h4,9-15,17-18,30,33-34,47,49H,1,5-8,16,19-24H2,2-3H3,(H,45,50)/b46-29+/t30-,33+,34+,39?/m0/s1
InChIKey
CVNXKWPJFDRGEO-WMMMGXRPSA-N
Compound name
(3S,12R,14E,16R)-9-bromo-N-ethyl-8-hex-5-enoxy-3-(hydroxymethyl)-14-[(4-methylphenyl)sulfonylhydrazinylidene]-16-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-triene-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

878.1994 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.20668 279.5
[M+Na]+ 901.18862 280.0
[M-H]- 877.19212 285.0
[M+NH4]+ 896.23322 278.5
[M+K]+ 917.16256 274.4
[M+H-H2O]+ 861.19666 275.1
[M+HCOO]- 923.19760 274.7
[M+CH3COO]- 937.21325 295.9
[M+Na-2H]- 899.17407 281.2
[M]+ 878.19885 296.3
[M]- 878.19995 296.3
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.