CID 54688926

Bdbm1185

Structural Information

Molecular Formula
C28H33NO5S
SMILES
CCCS(=O)(=O)NC1=CC=CC(=C1)C(C2CC2)C3=C(C=C(OC3=O)C(CC)CC4=CC=CC=C4)O
InChI
InChI=1S/C28H33NO5S/c1-3-15-35(32,33)29-23-12-8-11-22(17-23)26(21-13-14-21)27-24(30)18-25(34-28(27)31)20(4-2)16-19-9-6-5-7-10-19/h5-12,17-18,20-21,26,29-30H,3-4,13-16H2,1-2H3
InChIKey
GTGPHAUFYVHIIY-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]propane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

495.20795 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.21523 207.7
[M+Na]+ 518.19717 212.8
[M-H]- 494.20067 219.0
[M+NH4]+ 513.24177 208.1
[M+K]+ 534.17111 208.2
[M+H-H2O]+ 478.20521 198.4
[M+HCOO]- 540.20615 221.2
[M+CH3COO]- 554.22180 240.5
[M+Na-2H]- 516.18262 207.7
[M]+ 495.20740 214.9
[M]- 495.20850 214.9
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.