CID 9579358

(e)-bromo-n-ethyl-(hydroxymethyl)-[(3-nitrophenyl)methoxy]-(p-tolylsulfonylhydrazono)[?]carboxamide

Structural Information

Molecular Formula
C33H34BrN5O8S
SMILES
CCNC(=O)N1CC2=CC(=C(C3=C2C4(C[C@H]1CO)C=C/C(=N/NS(=O)(=O)C5=CC=C(C=C5)C)/C[C@H]4O3)Br)OCC6=CC(=CC=C6)[N+](=O)[O-]
InChI
InChI=1S/C33H34BrN5O8S/c1-3-35-32(41)38-17-22-14-27(46-19-21-5-4-6-24(13-21)39(42)43)30(34)31-29(22)33(16-25(38)18-40)12-11-23(15-28(33)47-31)36-37-48(44,45)26-9-7-20(2)8-10-26/h4-14,25,28,37,40H,3,15-19H2,1-2H3,(H,35,41)/b36-23-/t25-,28+,33?/m0/s1
InChIKey
GIMNETCKIYUKMY-LPGNZBOXSA-N
Compound name
(3S,12R,14E)-9-bromo-N-ethyl-3-(hydroxymethyl)-14-[(4-methylphenyl)sulfonylhydrazinylidene]-8-[(3-nitrophenyl)methoxy]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.13116 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.13844 257.8
[M+Na]+ 762.12038 257.7
[M-H]- 738.12388 269.1
[M+NH4]+ 757.16498 259.8
[M+K]+ 778.09432 251.4
[M+H-H2O]+ 722.12842 256.9
[M+HCOO]- 784.12936 264.1
[M+CH3COO]- 798.14501 270.9
[M+Na-2H]- 760.10583 264.4
[M]+ 739.13061 274.5
[M]- 739.13171 274.5
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.