CID 54691219

4-cyano-n-[3-[1-(4-hydroxy-2-oxo-5,5-dipropyl-3-furyl)-2,2-dimethyl-propyl]phenyl]benzenesulfonamide

Structural Information

Molecular Formula
C28H34N2O5S
SMILES
CCCC1(C(=C(C(=O)O1)C(C2=CC(=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)C#N)C(C)(C)C)O)CCC
InChI
InChI=1S/C28H34N2O5S/c1-6-15-28(16-7-2)25(31)23(26(32)35-28)24(27(3,4)5)20-9-8-10-21(17-20)30-36(33,34)22-13-11-19(18-29)12-14-22/h8-14,17,24,30-31H,6-7,15-16H2,1-5H3
InChIKey
HUCGLTZFWQHXTB-UHFFFAOYSA-N
Compound name
4-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)-2,2-dimethylpropyl]phenyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.21884 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.22612 236.0
[M+Na]+ 533.20806 243.8
[M-H]- 509.21156 243.2
[M+NH4]+ 528.25266 243.4
[M+K]+ 549.18200 238.4
[M+H-H2O]+ 493.21610 222.5
[M+HCOO]- 555.21704 244.3
[M+CH3COO]- 569.23269 247.9
[M+Na-2H]- 531.19351 233.9
[M]+ 510.21829 236.4
[M]- 510.21939 236.4
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.