CID 54687961

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

Structural Information

Molecular Formula
C30H30N2O5S
SMILES
CCCC1(C(=C(C(=O)O1)C(C2=CC=CC=C2)C3=CC(=CC=C3)NS(=O)(=O)C4=CC=C(C=C4)C#N)O)CCC
InChI
InChI=1S/C30H30N2O5S/c1-3-17-30(18-4-2)28(33)27(29(34)37-30)26(22-9-6-5-7-10-22)23-11-8-12-24(19-23)32-38(35,36)25-15-13-21(20-31)14-16-25/h5-16,19,26,32-33H,3-4,17-18H2,1-2H3
InChIKey
ZNRPAJFZBKEDDF-UHFFFAOYSA-N
Compound name
4-cyano-N-[3-[(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)-phenylmethyl]phenyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.18756 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.19484 242.5
[M+Na]+ 553.17678 251.0
[M-H]- 529.18028 251.8
[M+NH4]+ 548.22138 248.4
[M+K]+ 569.15072 243.2
[M+H-H2O]+ 513.18482 227.1
[M+HCOO]- 575.18576 252.6
[M+CH3COO]- 589.20141 249.7
[M+Na-2H]- 551.16223 239.6
[M]+ 530.18701 241.5
[M]- 530.18811 241.5
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.