CID 9579357

(e)-bromo-(3-cyclopentylpropoxy)-n-ethyl-(2-furylmethylsulfanyl)-(hydroxymethyl)-(p-tolylsulfonylhydrazono)[?]carboxamide

Structural Information

Molecular Formula
C39H49BrN4O7S2
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=CO6)Br)OCCCC7CCCC7
InChI
InChI=1S/C39H49BrN4O7S2/c1-3-41-38(46)44-22-27-18-32(50-17-6-10-26-8-4-5-9-26)36(40)37-35(27)39(21-29(44)23-45)33(51-37)19-28(20-34(39)52-24-30-11-7-16-49-30)42-43-53(47,48)31-14-12-25(2)13-15-31/h7,11-16,18,26,29,33-34,43,45H,3-6,8-10,17,19-24H2,1-2H3,(H,41,46)/b42-28+/t29-,33+,34+,39?/m0/s1
InChIKey
FHSISNGNHCLBDE-FLTMIGSTSA-N
Compound name
(3S,12R,14E,16R)-9-bromo-8-(3-cyclopentylpropoxy)-N-ethyl-16-(furan-2-ylmethylsulfanyl)-3-(hydroxymethyl)-14-[(4-methylphenyl)sulfonylhydrazinylidene]-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

828.2226 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.22988 270.2
[M+Na]+ 851.21182 270.4
[M-H]- 827.21532 283.9
[M+NH4]+ 846.25642 273.4
[M+K]+ 867.18576 267.4
[M+H-H2O]+ 811.21986 272.0
[M+HCOO]- 873.22080 270.4
[M+CH3COO]- 887.23645 272.9
[M+Na-2H]- 849.19727 268.9
[M]+ 828.22205 289.4
[M]- 828.22315 289.4
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.