CID 6479326

Chembl3274125

Structural Information

Molecular Formula
C19H27NO4S
SMILES
CCC(=O)C(CC/C=C/CCC1=CC=C(C=C1)S(=O)(=O)N)C(=O)CC
InChI
InChI=1S/C19H27NO4S/c1-3-18(21)17(19(22)4-2)10-8-6-5-7-9-15-11-13-16(14-12-15)25(20,23)24/h5-6,11-14,17H,3-4,7-10H2,1-2H3,(H2,20,23,24)/b6-5+
InChIKey
OEUSFIWGQZUUCC-AATRIKPKSA-N
Compound name
4-[(E)-8-oxo-7-propanoyldec-3-enyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

365.16608 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.17336 188.3
[M+Na]+ 388.15530 191.8
[M-H]- 364.15880 190.0
[M+NH4]+ 383.19990 200.2
[M+K]+ 404.12924 187.2
[M+H-H2O]+ 348.16334 180.8
[M+HCOO]- 410.16428 201.7
[M+CH3COO]- 424.17993 216.7
[M+Na-2H]- 386.14075 185.0
[M]+ 365.16553 192.3
[M]- 365.16663 192.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe