CID 9579355

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

Structural Information

Molecular Formula
C35H41BrN4O7S2
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)OCC7CC7
InChI
InChI=1S/C35H41BrN4O7S2/c1-3-37-34(42)40-17-23-13-28(46-19-22-8-9-22)32(36)33-31(23)35(16-25(40)18-41)29(47-33)14-24(15-30(35)48-20-26-5-4-12-45-26)38-39-49(43,44)27-10-6-21(2)7-11-27/h4-7,10-13,22,25,29-30,39,41H,3,8-9,14-20H2,1-2H3,(H,37,42)/b38-24+/t25-,29+,30+,35?/m0/s1
InChIKey
OUCJYSHBFALCSL-UECQHYGUSA-N
Compound name
(3S,12R,14E,16R)-9-bromo-8-(cyclopropylmethoxy)-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

772.16 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.16728 239.8
[M+Na]+ 795.14922 242.8
[M-H]- 771.15272 253.0
[M+NH4]+ 790.19382 239.8
[M+K]+ 811.12316 239.4
[M+H-H2O]+ 755.15726 241.7
[M+HCOO]- 817.15820 241.1
[M+CH3COO]- 831.17385 244.2
[M+Na-2H]- 793.13467 242.8
[M]+ 772.15945 261.8
[M]- 772.16055 261.8
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.