CID 156582059

Isoconulothiazole b

Structural Information

Molecular Formula
C22H27ClN2OS
SMILES
C[C@@H](C1=NC=CS1)NC(=O)/C(=C/C(C)CC/C(=C/Cl)/CC2=CC=CC=C2)/C
InChI
InChI=1S/C22H27ClN2OS/c1-16(9-10-20(15-23)14-19-7-5-4-6-8-19)13-17(2)21(26)25-18(3)22-24-11-12-27-22/h4-8,11-13,15-16,18H,9-10,14H2,1-3H3,(H,25,26)/b17-13+,20-15-/t16?,18-/m0/s1
InChIKey
UVEMTFXECCTWBX-JJNFMDHOSA-N
Compound name
(2E,7Z)-7-benzyl-8-chloro-2,4-dimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]octa-2,7-dienamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.15326 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.16054 201.2
[M+Na]+ 425.14248 203.9
[M-H]- 401.14598 205.4
[M+NH4]+ 420.18708 213.1
[M+K]+ 441.11642 197.1
[M+H-H2O]+ 385.15052 193.2
[M+HCOO]- 447.15146 209.5
[M+CH3COO]- 461.16711 222.0
[M+Na-2H]- 423.12793 194.5
[M]+ 402.15271 204.3
[M]- 402.15381 204.3
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.