CID 54691140

Chembl16443

Structural Information

Molecular Formula
C29H41NO5S
SMILES
CCCCCCCCS(=O)(=O)NC1=CC=CC(=C1)C(C2CC2)C3=C(C4=C(CCCCCC4)OC3=O)O
InChI
InChI=1S/C29H41NO5S/c1-2-3-4-5-8-11-19-36(33,34)30-23-14-12-13-22(20-23)26(21-17-18-21)27-28(31)24-15-9-6-7-10-16-25(24)35-29(27)32/h12-14,20-21,26,30-31H,2-11,15-19H2,1H3
InChIKey
RHGFMQZQYHOZGD-UHFFFAOYSA-N
Compound name
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]octane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

515.27057 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.27785 175.3
[M+Na]+ 538.25979 178.3
[M-H]- 514.26329 179.0
[M+NH4]+ 533.30439 176.0
[M+K]+ 554.23373 177.1
[M+H-H2O]+ 498.26783 170.8
[M+HCOO]- 560.26877 179.6
[M+CH3COO]- 574.28442 248.6
[M+Na-2H]- 536.24524 173.8
[M]+ 515.27002 177.7
[M]- 515.27112 177.7
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.