CID 9579353

(e)-bromo-n-ethyl-hex-5-enoxy-(hydroxymethyl)-[(4-methoxyphenyl)methylsulfanyl]-(p-tolylsulfonylhydrazono)[?]carboxamide

Structural Information

Molecular Formula
C40H49BrN4O7S2
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=C(C=C6)OC)Br)OCCCCC=C
InChI
InChI=1S/C40H49BrN4O7S2/c1-5-7-8-9-18-51-33-19-28-23-45(39(47)42-6-2)30(24-46)22-40-34(52-38(36(28)40)37(33)41)20-29(43-44-54(48,49)32-16-10-26(3)11-17-32)21-35(40)53-25-27-12-14-31(50-4)15-13-27/h5,10-17,19,30,34-35,44,46H,1,6-9,18,20-25H2,2-4H3,(H,42,47)/b43-29+/t30-,34+,35+,40?/m0/s1
InChIKey
VYJIQGYLKXLHTF-BMALWKMUSA-N
Compound name
(3S,12R,14E,16R)-9-bromo-N-ethyl-8-hex-5-enoxy-3-(hydroxymethyl)-16-[(4-methoxyphenyl)methylsulfanyl]-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

840.2226 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.22988 272.7
[M+Na]+ 863.21182 272.3
[M-H]- 839.21532 281.5
[M+NH4]+ 858.25642 272.8
[M+K]+ 879.18576 267.8
[M+H-H2O]+ 823.21986 269.8
[M+HCOO]- 885.22080 271.7
[M+CH3COO]- 899.23645 292.0
[M+Na-2H]- 861.19727 274.6
[M]+ 840.22205 293.3
[M]- 840.22315 293.3
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.